N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide

C30H31ClF2N8O3 — CID 166474538

About N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474538) has the molecular formula C30H31ClF2N8O3 and a molecular weight of 625.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166474538
• Molecular Formula: C30H31ClF2N8O3
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.22
• IUPAC Name: N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cc1[nH]ncc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H31ClF2N8O3/c1-17-22(14-35-37-17)19-7-8-21(27(33)26(19)32)24-15-34-28(39(24)4)29(43)36-18-5-6-20(23(31)13-18)30(44)41-11-9-40(10-12-41)25(42)16-38(2)3/h5-8,13-15H,9-12,16H2,1-4H3,(H,35,37)(H,36,43)
• InChIKey: OQHMUEGRWIUSDC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 119.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	3.82
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-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide (CID 166474538) is N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide is Cc1[nH]ncc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CN(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is OQHMUEGRWIUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N8O3/c1-17-22(14-35-37-17)19-7-8-21(27(33)26(19)32)24-15-34-28(39(24)4)29(43)36-18-5-6-20(23(31)13-18)30(44)41-11-9-40(10-12-41)25(42)16-38(2)3/h5-8,13-15H,9-12,16H2,1-4H3,(H,35,37)(H,36,43).

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

N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 625.08 g/mol, XLogP of 3.82, 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-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).