N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C29H31ClF2N6O4 — CID 156807646

About N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807646) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807646
• Molecular Formula: C29H31ClF2N6O4
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@@H]5CCCN5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H31ClF2N6O4/c1-36-22(20-7-8-23(42-2)26(32)25(20)31)16-34-27(36)28(40)35-18-5-6-19(21(30)14-18)29(41)38-12-10-37(11-13-38)24(39)15-17-4-3-9-33-17/h5-8,14,16-17,33H,3-4,9-13,15H2,1-2H3,(H,35,40)/t17-/m0/s1
• InChIKey: OEWIJDCYMSVCCJ-KRWDZBQOSA-N
• XLogP: 3.71
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807646) is N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@@H]5CCCN5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is OEWIJDCYMSVCCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4/c1-36-22(20-7-8-23(42-2)26(32)25(20)31)16-34-27(36)28(40)35-18-5-6-19(21(30)14-18)29(41)38-12-10-37(11-13-38)24(39)15-17-4-3-9-33-17/h5-8,14,16-17,33H,3-4,9-13,15H2,1-2H3,(H,35,40)/t17-/m0/s1.

What are the key properties of N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 601.05 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).