(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C186H149F30N27O12 — CID 157098422

IUPAC(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@H]2C[C@@H]32)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@@H]2C[C@H]32)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C(=O)Nc3ccccc32)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)c2c1[C@@H]1C[C@@H]1CC2
InChIInChI=1S/C32H25F7N4O2.C32H27F4N5O.C31H23F7N4O2.C31H26F5N5O2.C30H24F5N5O2.C30H24F2N4O3/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;33-22-7-17(8-23(34)12-22)6-20(29-27(14-37-16-39-29)21-9-19-2-1-3-28(19)38-13-21)10-24(42)15-41-31-25(30(40-41)32(35)36)5-4-18-11-26(18)31;32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-40-26)15-3-4-24(34)22(10-15)30(39)44)9-19(43)13-42-28-25(27(41-42)29(35)36)21-12-23(21)31(28,37)38;1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36;31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35;31-20-11-17(12-21(32)15-20)13-26(35-27(37)16-24-23-7-1-2-9-25(23)36-30(24)39)28-22(8-4-10-34-28)18-5-3-6-19(14-18)29(33)38/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);1-2,7-9,12-14,16,18,20,26,32H,3-6,10-11,15H2;1-5,7-8,10-11,16,21,23,29H,6,9,12-13H2,(H2,39,44);2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42);1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41);1-12,14-15,24,26H,13,16H2,(H2,33,38)(H,35,37)(H,36,39)/t17-,22+,24-;18-,20+,26+;16-,21-,23+;17-,21-,24+;16-,20-,23-;24-,26+/m101101/s1
InChIKeyAFMCFZKWBDFMEN-ALWOIKCESA-N
MW3524.35 g/mol
LogP35.23
Rot. Bonds55

About (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 157098422) has the molecular formula C186H149F30N27O12 and a molecular weight of 3524.35 g/mol. Its IUPAC name is (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID157098422
Molecular FormulaC186H149F30N27O12
Molecular Weight3524.35 g/mol
Exact Mass3522.14
IUPAC Name(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@H]2C[C@@H]32)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@@H]2C[C@H]32)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C(=O)Nc3ccccc32)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)c2c1[C@@H]1C[C@@H]1CC2
InChIInChI=1S/C32H25F7N4O2.C32H27F4N5O.C31H23F7N4O2.C31H26F5N5O2.C30H24F5N5O2.C30H24F2N4O3/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;33-22-7-17(8-23(34)12-22)6-20(29-27(14-37-16-39-29)21-9-19-2-1-3-28(19)38-13-21)10-24(42)15-41-31-25(30(40-41)32(35)36)5-4-18-11-26(18)31;32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-40-26)15-3-4-24(34)22(10-15)30(39)44)9-19(43)13-42-28-25(27(41-42)29(35)36)21-12-23(21)31(28,37)38;1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36;31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35;31-20-11-17(12-21(32)15-20)13-26(35-27(37)16-24-23-7-1-2-9-25(23)36-30(24)39)28-22(8-4-10-34-28)18-5-3-6-19(14-18)29(33)38/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);1-2,7-9,12-14,16,18,20,26,32H,3-6,10-11,15H2;1-5,7-8,10-11,16,21,23,29H,6,9,12-13H2,(H2,39,44);2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42);1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41);1-12,14-15,24,26H,13,16H2,(H2,33,38)(H,35,37)(H,36,39)/t17-,22+,24-;18-,20+,26+;16-,21-,23+;17-,21-,24+;16-,20-,23-;24-,26+/m101101/s1
InChIKeyAFMCFZKWBDFMEN-ALWOIKCESA-N
XLogP35.23
TPSA547.30 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003524.35
LogP ≤ 535.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 157098422) is (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@H]2C[C@@H]32)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@@H]2C[C@H]32)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C(=O)Nc3ccccc32)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)c2c1[C@@H]1C[C@@H]1CC2.
What is the InChIKey of (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is AFMCFZKWBDFMEN-ALWOIKCESA-N. The full InChI is InChI=1S/C32H25F7N4O2.C32H27F4N5O.C31H23F7N4O2.C31H26F5N5O2.C30H24F5N5O2.C30H24F2N4O3/c1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;33-22-7-17(8-23(34)12-22)6-20(29-27(14-37-16-39-29)21-9-19-2-1-3-28(19)38-13-21)10-24(42)15-41-31-25(30(40-41)32(35)36)5-4-18-11-26(18)31;32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-40-26)15-3-4-24(34)22(10-15)30(39)44)9-19(43)13-42-28-25(27(41-42)29(35)36)21-12-23(21)31(28,37)38;1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36;31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-37-27)15-3-4-22(33)21(9-15)30(36)42)38-25(41)13-40-24-11-16-10-20(16)26(24)28(39-40)29(34)35;31-20-11-17(12-21(32)15-20)13-26(35-27(37)16-24-23-7-1-2-9-25(23)36-30(24)39)28-22(8-4-10-34-28)18-5-3-6-19(14-18)29(33)38/h2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);1-2,7-9,12-14,16,18,20,26,32H,3-6,10-11,15H2;1-5,7-8,10-11,16,21,23,29H,6,9,12-13H2,(H2,39,44);2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42);1-7,9,12,16,20,23,29H,8,10-11,13H2,(H2,36,42)(H,38,41);1-12,14-15,24,26H,13,16H2,(H2,33,38)(H,35,37)(H,36,39)/t17-,22+,24-;18-,20+,26+;16-,21-,23+;17-,21-,24+;16-,20-,23-;24-,26+/m101101/s1.
What are the key properties of (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
(4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 3524.35 g/mol, XLogP of 35.23, 55 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(5aS,6aR)-3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 157098422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).