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

C29H30Cl2F2N6O4 — CID 156807775

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

5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807775) has the molecular formula C29H30Cl2F2N6O4 and a molecular weight of 635.50 g/mol. Its IUPAC name is 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807775
• Molecular Formula: C29H30Cl2F2N6O4
• Molecular Weight: 635.50 g/mol
• Exact Mass: 634.17
• IUPAC Name: 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OCF)c(F)c2Cl)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3CCNC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H30Cl2F2N6O4/c1-37-22(20-4-5-23(43-16-32)26(33)25(20)31)15-35-27(37)28(41)36-18-2-3-19(21(30)13-18)29(42)39-10-8-38(9-11-39)24(40)12-17-6-7-34-14-17/h2-5,13,15,17,34H,6-12,14,16H2,1H3,(H,36,41)/t17-/m0/s1
• InChIKey: GQGNQEISDKIFGL-KRWDZBQOSA-N
• XLogP: 4.38
• 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	635.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 156807775) is 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCF)c(F)c2Cl)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C[C@@H]3CCNC3)CC2)c(Cl)c1.

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

The InChIKey is GQGNQEISDKIFGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30Cl2F2N6O4/c1-37-22(20-4-5-23(43-16-32)26(33)25(20)31)15-35-27(37)28(41)36-18-2-3-19(21(30)13-18)29(42)39-10-8-38(9-11-39)24(40)12-17-6-7-34-14-17/h2-5,13,15,17,34H,6-12,14,16H2,1H3,(H,36,41)/t17-/m0/s1.

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

5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 635.50 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-fluoro-4-(fluoromethoxy)phenyl]-N-[3-chloro-4-[4-[2-[(3S)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).