(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide

C134H130Cl3F5N22O19S3 — CID 167696713

IUPAC(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide
SMILESCc1c(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c([N+](=O)[O-])c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C45H43ClF3N7O6S.C45H44ClF2N7O6S.C44H43ClN8O7S/c1-24-30(32-6-3-7-35(38(32)46)52-42-39-26(12-15-50-42)18-25(20-51-39)21-55-16-14-28(57)23-55)4-2-5-31(24)44-53-36-19-34-33(40(41(36)61-44)62-45(47,48)49)10-11-37(34)56-17-13-27(22-56)43(58)54-63(59,60)29-8-9-29;1-24-30(32-6-3-7-35(38(32)46)51-42-39-26(12-15-49-42)18-25(20-50-39)21-54-16-14-28(56)23-54)4-2-5-31(24)44-52-36-19-34-33(40(41(36)60-44)61-45(47)48)10-11-37(34)55-17-13-27(22-55)43(57)53-62(58,59)29-8-9-29;1-24-30(32-6-3-7-35(38(32)45)48-42-39-26(12-15-46-42)18-25(20-47-39)21-51-16-14-28(54)23-51)4-2-5-31(24)44-49-36-19-34-33(40(53(56)57)41(36)60-44)10-11-37(34)52-17-13-27(22-52)43(55)50-61(58,59)29-8-9-29/h2-7,12,15,18-20,27-29,37,57H,8-11,13-14,16-17,21-23H2,1H3,(H,50,52)(H,54,58);2-7,12,15,18-20,27-29,37,45,56H,8-11,13-14,16-17,21-23H2,1H3,(H,49,51)(H,53,57);2-7,12,15,18-20,27-29,37,54H,8-11,13-14,16-17,21-23H2,1H3,(H,46,48)(H,50,55)/t3*27-,28-,37-/m111/s1
InChIKeyXTODFGICEOKTME-KXAKLSODSA-N
MW2650.20 g/mol
LogP23.29
Rot. Bonds34

About (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide

(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide (PubChem CID 167696713) has the molecular formula C134H130Cl3F5N22O19S3 and a molecular weight of 2650.20 g/mol. Its IUPAC name is (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide
PubChem CID167696713
Molecular FormulaC134H130Cl3F5N22O19S3
Molecular Weight2650.20 g/mol
Exact Mass2646.80
IUPAC Name(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide
SMILESCc1c(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c([N+](=O)[O-])c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C45H43ClF3N7O6S.C45H44ClF2N7O6S.C44H43ClN8O7S/c1-24-30(32-6-3-7-35(38(32)46)52-42-39-26(12-15-50-42)18-25(20-51-39)21-55-16-14-28(57)23-55)4-2-5-31(24)44-53-36-19-34-33(40(41(36)61-44)62-45(47,48)49)10-11-37(34)56-17-13-27(22-56)43(58)54-63(59,60)29-8-9-29;1-24-30(32-6-3-7-35(38(32)46)51-42-39-26(12-15-49-42)18-25(20-50-39)21-54-16-14-28(56)23-54)4-2-5-31(24)44-52-36-19-34-33(40(41(36)60-44)61-45(47)48)10-11-37(34)55-17-13-27(22-55)43(57)53-62(58,59)29-8-9-29;1-24-30(32-6-3-7-35(38(32)45)48-42-39-26(12-15-46-42)18-25(20-47-39)21-51-16-14-28(54)23-51)4-2-5-31(24)44-49-36-19-34-33(40(53(56)57)41(36)60-44)10-11-37(34)52-17-13-27(22-52)43(55)50-61(58,59)29-8-9-29/h2-7,12,15,18-20,27-29,37,57H,8-11,13-14,16-17,21-23H2,1H3,(H,50,52)(H,54,58);2-7,12,15,18-20,27-29,37,45,56H,8-11,13-14,16-17,21-23H2,1H3,(H,49,51)(H,53,57);2-7,12,15,18-20,27-29,37,54H,8-11,13-14,16-17,21-23H2,1H3,(H,46,48)(H,50,55)/t3*27-,28-,37-/m111/s1
InChIKeyXTODFGICEOKTME-KXAKLSODSA-N
XLogP23.29
TPSA522.97 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002650.20
LogP ≤ 523.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide (CID 167696713) is (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide is Cc1c(-c2nc3cc4c(c(OC(F)(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.Cc1c(-c2nc3cc4c(c([N+](=O)[O-])c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3CC3)C2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1Cl.
What is the InChIKey of (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is XTODFGICEOKTME-KXAKLSODSA-N. The full InChI is InChI=1S/C45H43ClF3N7O6S.C45H44ClF2N7O6S.C44H43ClN8O7S/c1-24-30(32-6-3-7-35(38(32)46)52-42-39-26(12-15-50-42)18-25(20-51-39)21-55-16-14-28(57)23-55)4-2-5-31(24)44-53-36-19-34-33(40(41(36)61-44)62-45(47,48)49)10-11-37(34)56-17-13-27(22-56)43(58)54-63(59,60)29-8-9-29;1-24-30(32-6-3-7-35(38(32)46)51-42-39-26(12-15-49-42)18-25(20-50-39)21-54-16-14-28(56)23-54)4-2-5-31(24)44-52-36-19-34-33(40(41(36)60-44)61-45(47)48)10-11-37(34)55-17-13-27(22-55)43(57)53-62(58,59)29-8-9-29;1-24-30(32-6-3-7-35(38(32)45)48-42-39-26(12-15-46-42)18-25(20-47-39)21-51-16-14-28(54)23-51)4-2-5-31(24)44-49-36-19-34-33(40(53(56)57)41(36)60-44)10-11-37(34)52-17-13-27(22-52)43(55)50-61(58,59)29-8-9-29/h2-7,12,15,18-20,27-29,37,57H,8-11,13-14,16-17,21-23H2,1H3,(H,50,52)(H,54,58);2-7,12,15,18-20,27-29,37,45,56H,8-11,13-14,16-17,21-23H2,1H3,(H,49,51)(H,53,57);2-7,12,15,18-20,27-29,37,54H,8-11,13-14,16-17,21-23H2,1H3,(H,46,48)(H,50,55)/t3*27-,28-,37-/m111/s1.
What are the key properties of (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide?
(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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 2650.20 g/mol, XLogP of 23.29, 34 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-cyclopropylsulfonylpyrrolidine-3-carboxamide;(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-cyclopropylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167696713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).