(1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C36H40ClF2N9O5 — CID 170267241

About (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170267241) has the molecular formula C36H40ClF2N9O5 and a molecular weight of 752.22 g/mol. Its IUPAC name is (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170267241
• Molecular Formula: C36H40ClF2N9O5
• Molecular Weight: 752.22 g/mol
• Exact Mass: 751.28
• IUPAC Name: (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COCCn1nc(C)c(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)NC5[C@H]6CN(C(=O)N[C@@H]7CNC[C@H]7O)C[C@@H]56)c(Cl)c4)n3C)c(F)c2F)c1C
• InChI: InChI=1S/C36H40ClF2N9O5/c1-17-29(18(2)48(45-17)9-10-53-4)22-8-7-21(30(38)31(22)39)27-13-41-33(46(27)3)35(51)42-19-5-6-20(25(37)11-19)34(50)44-32-23-15-47(16-24(23)32)36(52)43-26-12-40-14-28(26)49/h5-8,11,13,23-24,26,28,32,40,49H,9-10,12,14-16H2,1-4H3,(H,42,51)(H,43,52)(H,44,50)/t23-,24+,26-,28-,32?/m1/s1
• InChIKey: KVALLFWCCXXDFO-XGFNRAIQSA-N
• XLogP: 3.10
• TPSA: 167.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.22
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170267241) is (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is COCCn1nc(C)c(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)NC5[C@H]6CN(C(=O)N[C@@H]7CNC[C@H]7O)C[C@@H]56)c(Cl)c4)n3C)c(F)c2F)c1C.

What is the InChIKey of (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is KVALLFWCCXXDFO-XGFNRAIQSA-N. The full InChI is InChI=1S/C36H40ClF2N9O5/c1-17-29(18(2)48(45-17)9-10-53-4)22-8-7-21(30(38)31(22)39)27-13-41-33(46(27)3)35(51)42-19-5-6-20(25(37)11-19)34(50)44-32-23-15-47(16-24(23)32)36(52)43-26-12-40-14-28(26)49/h5-8,11,13,23-24,26,28,32,40,49H,9-10,12,14-16H2,1-4H3,(H,42,51)(H,43,52)(H,44,50)/t23-,24+,26-,28-,32?/m1/s1.

What are the key properties of (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 752.22 g/mol, XLogP of 3.10, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170267241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).