(5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C37H46ClF2N9O5 — CID 166473984

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

(5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166473984) has the molecular formula C37H46ClF2N9O5 and a molecular weight of 770.28 g/mol. Its IUPAC name is (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166473984
• Molecular Formula: C37H46ClF2N9O5
• Molecular Weight: 770.28 g/mol
• Exact Mass: 769.33
• IUPAC Name: (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COCCN1NCC(c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)NC5C6CN(C(=O)N[C@H](CN(C)C)C(C)O)C[C@@H]65)c(Cl)c4)n3C)c(F)c2F)=C1C
• InChI: InChI=1S/C37H46ClF2N9O5/c1-19-25(14-42-49(19)11-12-54-6)22-9-10-24(32(40)31(22)39)30-15-41-34(47(30)5)36(52)43-21-7-8-23(28(38)13-21)35(51)45-33-26-16-48(17-27(26)33)37(53)44-29(20(2)50)18-46(3)4/h7-10,13,15,20,26-27,29,33,42,50H,11-12,14,16-18H2,1-6H3,(H,43,52)(H,44,53)(H,45,51)/t20?,26-,27?,29+,33?/m0/s1
• InChIKey: SHJZPINENMNIPR-FOZGANIPSA-N
• XLogP: 3.15
• TPSA: 156.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.28
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166473984) is (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is COCCN1NCC(c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)NC5C6CN(C(=O)N[C@H](CN(C)C)C(C)O)C[C@@H]65)c(Cl)c4)n3C)c(F)c2F)=C1C.

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

The InChIKey is SHJZPINENMNIPR-FOZGANIPSA-N. The full InChI is InChI=1S/C37H46ClF2N9O5/c1-19-25(14-42-49(19)11-12-54-6)22-9-10-24(32(40)31(22)39)30-15-41-34(47(30)5)36(52)43-21-7-8-23(28(38)13-21)35(51)45-33-26-16-48(17-27(26)33)37(53)44-29(20(2)50)18-46(3)4/h7-10,13,15,20,26-27,29,33,42,50H,11-12,14,16-18H2,1-6H3,(H,43,52)(H,44,53)(H,45,51)/t20?,26-,27?,29+,33?/m0/s1.

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

(5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 770.28 g/mol, XLogP of 3.15, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[[2-chloro-4-[[5-[2,3-difluoro-4-[2-(2-methoxyethyl)-3-methyl-1,5-dihydropyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(2R)-1-(dimethylamino)-3-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166473984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).