N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate

C27H27ClF3N9O4 — CID 175916119

About N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate

N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate (PubChem CID 175916119) has the molecular formula C27H27ClF3N9O4 and a molecular weight of 634.02 g/mol. Its IUPAC name is N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate.

Molecular Properties

• Compound Name: N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate
• PubChem CID: 175916119
• Molecular Formula: C27H27ClF3N9O4
• Molecular Weight: 634.02 g/mol
• Exact Mass: 633.18
• IUPAC Name: N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate
• SMILES: Cn1c(-c2cn(-c3ncccn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CC[N+](C)(C)CC2)c(Cl)c1.O=C[O-]
• InChI: InChI=1S/C26H25ClF3N9O2.CH2O2/c1-36-20(18-15-38(25-31-7-4-8-32-25)35-21(18)26(28,29)30)14-33-22(36)23(40)34-16-5-6-17(19(27)13-16)24(41)37-9-11-39(2,3)12-10-37;2-1-3/h4-8,13-15H,9-12H2,1-3H3;1H,(H,2,3)
• InChIKey: KFTSTGGUMIHNSH-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 150.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.02
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate?

The IUPAC name of N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate (CID 175916119) is N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate.

What is the SMILES notation for N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate?

The canonical SMILES for N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate is Cn1c(-c2cn(-c3ncccn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CC[N+](C)(C)CC2)c(Cl)c1.O=C[O-].

What is the InChIKey of N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate?

The InChIKey is KFTSTGGUMIHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N9O2.CH2O2/c1-36-20(18-15-38(25-31-7-4-8-32-25)35-21(18)26(28,29)30)14-33-22(36)23(40)34-16-5-6-17(19(27)13-16)24(41)37-9-11-39(2,3)12-10-37;2-1-3/h4-8,13-15H,9-12H2,1-3H3;1H,(H,2,3).

What are the key properties of N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate?

N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate has a molecular weight of 634.02 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(4,4-dimethylpiperazin-4-ium-1-carbonyl)phenyl]-1-methyl-5-[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide formate is sourced from PubChem (CID 175916119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).