N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide

C28H28ClF3N6O5 — CID 166666911

About N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide

N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 166666911) has the molecular formula C28H28ClF3N6O5 and a molecular weight of 621.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 166666911
• Molecular Formula: C28H28ClF3N6O5
• Molecular Weight: 621.02 g/mol
• Exact Mass: 620.18
• IUPAC Name: N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CNCC3O)CC2)c(Cl)c1)c1ncc(Cc2ccc(OCF)c(F)c2F)[nH]1
• InChI: InChI=1S/C28H28ClF3N6O5/c29-20-10-16(2-3-18(20)27(41)37-5-7-38(8-6-37)28(42)19-12-33-13-21(19)39)36-26(40)25-34-11-17(35-25)9-15-1-4-22(43-14-30)24(32)23(15)31/h1-4,10-11,19,21,33,39H,5-9,12-14H2,(H,34,35)(H,36,40)
• InChIKey: ZISNZJKUFDPADA-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 139.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.02
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide (CID 166666911) is N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CNCC3O)CC2)c(Cl)c1)c1ncc(Cc2ccc(OCF)c(F)c2F)[nH]1.

What is the InChIKey of N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide?

The InChIKey is ZISNZJKUFDPADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O5/c29-20-10-16(2-3-18(20)27(41)37-5-7-38(8-6-37)28(42)19-12-33-13-21(19)39)36-26(40)25-34-11-17(35-25)9-15-1-4-22(43-14-30)24(32)23(15)31/h1-4,10-11,19,21,33,39H,5-9,12-14H2,(H,34,35)(H,36,40).

What are the key properties of N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide?

N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 621.02 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(4-hydroxypyrrolidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[2,3-difluoro-4-(fluoromethoxy)phenyl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 166666911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).