N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide

C30H33ClF2N6O4 — CID 156807802

About N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807802) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807802
• Molecular Formula: C30H33ClF2N6O4
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cc1c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@@H]5CCNC5)CC4)c(Cl)c3)n2C)ccc(OCF)c1F
• InChI: InChI=1S/C30H33ClF2N6O4/c1-18-21(5-6-25(27(18)33)43-17-32)24-16-35-28(37(24)2)29(41)36-20-3-4-22(23(31)14-20)30(42)39-11-9-38(10-12-39)26(40)13-19-7-8-34-15-19/h3-6,14,16,19,34H,7-13,15,17H2,1-2H3,(H,36,41)/t19-/m0/s1
• InChIKey: XIGAZYLITGWJMO-IBGZPJMESA-N
• XLogP: 4.03
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	4.03
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-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide (CID 156807802) is N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide is Cc1c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@@H]5CCNC5)CC4)c(Cl)c3)n2C)ccc(OCF)c1F.

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

The InChIKey is XIGAZYLITGWJMO-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-18-21(5-6-25(27(18)33)43-17-32)24-16-35-28(37(24)2)29(41)36-20-3-4-22(23(31)14-20)30(42)39-11-9-38(10-12-39)26(40)13-19-7-8-34-15-19/h3-6,14,16,19,34H,7-13,15,17H2,1-2H3,(H,36,41)/t19-/m0/s1.

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

N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 615.08 g/mol, XLogP of 4.03, 8 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-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-[3-fluoro-4-(fluoromethoxy)-2-methylphenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).