(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C171H165F9N24O18 — CID 167638633

IUPAC(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C43H41F3N6O5.C43H41F3N6O4.C43H42F2N6O5.C42H41FN6O4/c1-23-29(30-6-4-8-34(24(30)2)49-40-37-26(11-14-47-40)17-25(19-48-37)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(38(39(35)56-41)57-43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)49-40-38-26(11-14-47-40)17-25(19-48-38)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(37(39(35)56-41)43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)48-40-37-26(11-14-46-40)17-25(19-47-37)20-50-15-13-28(52)22-50)5-3-7-31(23)41-49-35-18-33-32(38(39(35)55-41)56-43(44)45)9-10-36(33)51-16-12-27(21-51)42(53)54;1-23-29(30-6-4-8-34(24(30)2)46-40-38-26(11-14-44-40)17-25(19-45-38)20-48-15-13-28(50)22-48)5-3-7-31(23)41-47-35-18-33-32(37(43)39(35)53-41)9-10-36(33)49-16-12-27(21-49)42(51)52/h3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,43,52H,9-10,12-13,15-16,20-22H2,1-2H3,(H,46,48)(H,53,54);3-8,11,14,17-19,27-28,36,50H,9-10,12-13,15-16,20-22H2,1-2H3,(H,44,46)(H,51,52)/t4*27-,28-,36-/m1111/s1
InChIKeyOVQQLDLTVSYILR-BSOOJAECSA-N
MW3015.33 g/mol
LogP32.36
Rot. Bonds35

About (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 167638633) has the molecular formula C171H165F9N24O18 and a molecular weight of 3015.33 g/mol. Its IUPAC name is (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID167638633
Molecular FormulaC171H165F9N24O18
Molecular Weight3015.33 g/mol
Exact Mass3013.26
IUPAC Name(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C
InChIInChI=1S/C43H41F3N6O5.C43H41F3N6O4.C43H42F2N6O5.C42H41FN6O4/c1-23-29(30-6-4-8-34(24(30)2)49-40-37-26(11-14-47-40)17-25(19-48-37)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(38(39(35)56-41)57-43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)49-40-38-26(11-14-47-40)17-25(19-48-38)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(37(39(35)56-41)43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)48-40-37-26(11-14-46-40)17-25(19-47-37)20-50-15-13-28(52)22-50)5-3-7-31(23)41-49-35-18-33-32(38(39(35)55-41)56-43(44)45)9-10-36(33)51-16-12-27(21-51)42(53)54;1-23-29(30-6-4-8-34(24(30)2)46-40-38-26(11-14-44-40)17-25(19-45-38)20-48-15-13-28(50)22-48)5-3-7-31(23)41-47-35-18-33-32(37(43)39(35)53-41)9-10-36(33)49-16-12-27(21-49)42(51)52/h3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,43,52H,9-10,12-13,15-16,20-22H2,1-2H3,(H,46,48)(H,53,54);3-8,11,14,17-19,27-28,36,50H,9-10,12-13,15-16,20-22H2,1-2H3,(H,44,46)(H,51,52)/t4*27-,28-,36-/m1111/s1
InChIKeyOVQQLDLTVSYILR-BSOOJAECSA-N
XLogP32.36
TPSA529.86 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003015.33
LogP ≤ 532.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

US10308644, Example 176
CID 135148180
(3R)-1-[(5R)-2-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165340
(3R)-1-[(5R)-2-[3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide
CID 156165368
(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165378
(3R)-1-[(5R)-2-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165381
(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165382
(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165383
(3R)-1-[(5R)-8-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165405
(3R)-1-[(5R)-8-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 156165412
(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide
CID 156165435
(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide
CID 156165438
(3R)-N-cyclopropylsulfonyl-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxamide
CID 156165440

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 167638633) is (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1C.
What is the InChIKey of (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is OVQQLDLTVSYILR-BSOOJAECSA-N. The full InChI is InChI=1S/C43H41F3N6O5.C43H41F3N6O4.C43H42F2N6O5.C42H41FN6O4/c1-23-29(30-6-4-8-34(24(30)2)49-40-37-26(11-14-47-40)17-25(19-48-37)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(38(39(35)56-41)57-43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)49-40-38-26(11-14-47-40)17-25(19-48-38)20-51-15-13-28(53)22-51)5-3-7-31(23)41-50-35-18-33-32(37(39(35)56-41)43(44,45)46)9-10-36(33)52-16-12-27(21-52)42(54)55;1-23-29(30-6-4-8-34(24(30)2)48-40-37-26(11-14-46-40)17-25(19-47-37)20-50-15-13-28(52)22-50)5-3-7-31(23)41-49-35-18-33-32(38(39(35)55-41)56-43(44)45)9-10-36(33)51-16-12-27(21-51)42(53)54;1-23-29(30-6-4-8-34(24(30)2)46-40-38-26(11-14-44-40)17-25(19-45-38)20-48-15-13-28(50)22-48)5-3-7-31(23)41-47-35-18-33-32(37(43)39(35)53-41)9-10-36(33)49-16-12-27(21-49)42(51)52/h3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,53H,9-10,12-13,15-16,20-22H2,1-2H3,(H,47,49)(H,54,55);3-8,11,14,17-19,27-28,36,43,52H,9-10,12-13,15-16,20-22H2,1-2H3,(H,46,48)(H,53,54);3-8,11,14,17-19,27-28,36,50H,9-10,12-13,15-16,20-22H2,1-2H3,(H,44,46)(H,51,52)/t4*27-,28-,36-/m1111/s1.
What are the key properties of (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 3015.33 g/mol, XLogP of 32.36, 35 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5R)-8-(difluoromethoxy)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-8-fluoro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167638633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).