N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C29H29ClF2N6O5 — CID 163661912

About N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 163661912) has the molecular formula C29H29ClF2N6O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 163661912
• Molecular Formula: C29H29ClF2N6O5
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4[C@H]5CN(C(=O)[C@@H]6C[C@@H](O)CN6)C[C@@H]45)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H29ClF2N6O5/c1-37-21(16-5-6-22(43-2)24(32)23(16)31)10-34-26(37)28(41)35-13-3-4-15(19(30)7-13)27(40)36-25-17-11-38(12-18(17)25)29(42)20-8-14(39)9-33-20/h3-7,10,14,17-18,20,25,33,39H,8-9,11-12H2,1-2H3,(H,35,41)(H,36,40)/t14-,17-,18+,20+,25?/m1/s1
• InChIKey: IVDPCTVXODQZKM-RLLADNQJSA-N
• XLogP: 2.19
• TPSA: 137.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 163661912) is N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4[C@H]5CN(C(=O)[C@@H]6C[C@@H](O)CN6)C[C@@H]45)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is IVDPCTVXODQZKM-RLLADNQJSA-N. The full InChI is InChI=1S/C29H29ClF2N6O5/c1-37-21(16-5-6-22(43-2)24(32)23(16)31)10-34-26(37)28(41)35-13-3-4-15(19(30)7-13)27(40)36-25-17-11-38(12-18(17)25)29(42)20-8-14(39)9-33-20/h3-7,10,14,17-18,20,25,33,39H,8-9,11-12H2,1-2H3,(H,35,41)(H,36,40)/t14-,17-,18+,20+,25?/m1/s1.

What are the key properties of N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 615.04 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[(1R,5S)-3-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 163661912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).