N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C30H35F3N10O3 — CID 155098536

About N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098536) has the molecular formula C30H35F3N10O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098536
• Molecular Formula: C30H35F3N10O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.28
• IUPAC Name: N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CCc1cc(NC(=O)c2ncc(-c3cn(CC#N)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)N2CCC(CN)C2)CC1
• InChI: InChI=1S/C30H35F3N10O3/c1-3-20-14-21(4-5-22(20)28(45)40-10-12-41(13-11-40)29(46)42-8-6-19(15-35)17-42)37-27(44)26-36-16-24(39(26)2)23-18-43(9-7-34)38-25(23)30(31,32)33/h4-5,14,16,18-19H,3,6,8-13,15,17,35H2,1-2H3,(H,37,44)
• InChIKey: OYVDKESMGWRNJJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 158.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098536) is N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3cn(CC#N)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)N2CCC(CN)C2)CC1.

What is the InChIKey of N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is OYVDKESMGWRNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3/c1-3-20-14-21(4-5-22(20)28(45)40-10-12-41(13-11-40)29(46)42-8-6-19(15-35)17-42)37-27(44)26-36-16-24(39(26)2)23-18-43(9-7-34)38-25(23)30(31,32)33/h4-5,14,16,18-19H,3,6,8-13,15,17,35H2,1-2H3,(H,37,44).

What are the key properties of N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 640.67 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).