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

C29H29ClF2N6O5 — CID 156807512

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

N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807512) has the molecular formula C29H29ClF2N6O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-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-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807512
• Molecular Formula: C29H29ClF2N6O5
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-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)CC5CNC(=O)C5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H29ClF2N6O5/c1-36-21(19-5-6-22(43-2)26(32)25(19)31)15-34-27(36)28(41)35-17-3-4-18(20(30)13-17)29(42)38-9-7-37(8-10-38)24(40)12-16-11-23(39)33-14-16/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,33,39)(H,35,41)
• InChIKey: RETBCJGHSGVSAK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	3.09
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-(5-oxopyrrolidin-3-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-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807512) is N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-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-(5-oxopyrrolidin-3-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-(5-oxopyrrolidin-3-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)CC5CNC(=O)C5)CC4)c(Cl)c3)n2C)c(F)c1F.

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

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

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

N-[3-chloro-4-[4-[2-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 615.04 g/mol, XLogP of 3.09, 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-(5-oxopyrrolidin-3-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).