4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

C28H32F5N9O3 — CID 155119248

About 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 155119248) has the molecular formula C28H32F5N9O3 and a molecular weight of 637.61 g/mol. Its IUPAC name is 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
• PubChem CID: 155119248
• Molecular Formula: C28H32F5N9O3
• Molecular Weight: 637.61 g/mol
• Exact Mass: 637.25
• IUPAC Name: 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
• SMILES: Cc1cc(NC(=O)c2ncc(-c3cn(CC(F)F)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)N[C@H]2CCNC2)CC1
• InChI: InChI=1S/C28H32F5N9O3/c1-16-11-17(3-4-19(16)26(44)40-7-9-41(10-8-40)27(45)37-18-5-6-34-12-18)36-25(43)24-35-13-21(39(24)2)20-14-42(15-22(29)30)38-23(20)28(31,32)33/h3-4,11,13-14,18,22,34H,5-10,12,15H2,1-2H3,(H,36,43)(H,37,45)/t18-/m0/s1
• InChIKey: NXKLALUCGHXPOJ-SFHVURJKSA-N
• XLogP: 2.96
• TPSA: 129.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (CID 155119248) is 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is Cc1cc(NC(=O)c2ncc(-c3cn(CC(F)F)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)N[C@H]2CCNC2)CC1.

What is the InChIKey of 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?

The InChIKey is NXKLALUCGHXPOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F5N9O3/c1-16-11-17(3-4-19(16)26(44)40-7-9-41(10-8-40)27(45)37-18-5-6-34-12-18)36-25(43)24-35-13-21(39(24)2)20-14-42(15-22(29)30)38-23(20)28(31,32)33/h3-4,11,13-14,18,22,34H,5-10,12,15H2,1-2H3,(H,36,43)(H,37,45)/t18-/m0/s1.

What are the key properties of 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?

4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 637.61 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155119248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).