N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C30H30ClF2N7O5 — CID 156807865

About N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807865) has the molecular formula C30H30ClF2N7O5 and a molecular weight of 642.06 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 156807865
• Molecular Formula: C30H30ClF2N7O5
• Molecular Weight: 642.06 g/mol
• Exact Mass: 641.20
• IUPAC Name: N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CNCC(O)C3)CC2)c(Cl)c1
• InChI: InChI=1S/C30H30ClF2N7O5/c1-38-23(21-4-5-24(45-11-6-34)26(33)25(21)32)16-36-27(38)28(42)37-18-2-3-20(22(31)13-18)30(44)40-9-7-39(8-10-40)29(43)17-12-19(41)15-35-14-17/h2-5,13,16-17,19,35,41H,7-12,14-15H2,1H3,(H,37,42)
• InChIKey: RAVOWFBOGOPJSS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 152.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.06
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 156807865) is N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CNCC(O)C3)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is RAVOWFBOGOPJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O5/c1-38-23(21-4-5-24(45-11-6-34)26(33)25(21)32)16-36-27(38)28(42)37-18-2-3-20(22(31)13-18)30(44)40-9-7-39(8-10-40)29(43)17-12-19(41)15-35-14-17/h2-5,13,16-17,19,35,41H,7-12,14-15H2,1H3,(H,37,42).

What are the key properties of N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 642.06 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(5-hydroxypiperidine-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).