N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C30H31ClF3N7O3 — CID 155690590

About N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155690590) has the molecular formula C30H31ClF3N7O3 and a molecular weight of 630.07 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 155690590
• Molecular Formula: C30H31ClF3N7O3
• Molecular Weight: 630.07 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)CC4CCN(C(=O)N5CCCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C30H31ClF3N7O3/c1-3-10-41-18-22(26(37-41)30(32,33)34)24-17-35-27(38(24)2)28(43)36-20-6-7-21(23(31)16-20)25(42)15-19-8-13-40(14-9-19)29(44)39-11-4-5-12-39/h1,6-7,16-19H,4-5,8-15H2,2H3,(H,36,43)
• InChIKey: OVOPQWYKEYRZCS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155690590) is N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is C#CCn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)CC4CCN(C(=O)N5CCCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is OVOPQWYKEYRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N7O3/c1-3-10-41-18-22(26(37-41)30(32,33)34)24-17-35-27(38(24)2)28(43)36-20-6-7-21(23(31)16-20)25(42)15-19-8-13-40(14-9-19)29(44)39-11-4-5-12-39/h1,6-7,16-19H,4-5,8-15H2,2H3,(H,36,43).

What are the key properties of N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 630.07 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155690590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).