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

C26H30F5N9O4S — CID 155119187

About 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]phenyl]sulfonyl-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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 155119187) has the molecular formula C26H30F5N9O4S and a molecular weight of 659.64 g/mol. Its IUPAC name is 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]phenyl]sulfonyl-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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
• PubChem CID: 155119187
• Molecular Formula: C26H30F5N9O4S
• Molecular Weight: 659.64 g/mol
• Exact Mass: 659.21
• IUPAC Name: 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
• SMILES: Cn1c(-c2cn(CC(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCNC3)CC2)cc1
• InChI: InChI=1S/C26H30F5N9O4S/c1-37-20(19-14-39(15-21(27)28)36-22(19)26(29,30)31)13-33-23(37)24(41)34-16-2-4-18(5-3-16)45(43,44)40-10-8-38(9-11-40)25(42)35-17-6-7-32-12-17/h2-5,13-14,17,21,32H,6-12,15H2,1H3,(H,34,41)(H,35,42)/t17-/m0/s1
• InChIKey: AJWDTQONBMBENE-KRWDZBQOSA-N
• XLogP: 2.20
• TPSA: 146.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]phenyl]sulfonyl-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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (CID 155119187) is 4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]phenyl]sulfonyl-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]phenyl]sulfonyl-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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is Cn1c(-c2cn(CC(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCNC3)CC2)cc1.

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

The InChIKey is AJWDTQONBMBENE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F5N9O4S/c1-37-20(19-14-39(15-21(27)28)36-22(19)26(29,30)31)13-33-23(37)24(41)34-16-2-4-18(5-3-16)45(43,44)40-10-8-38(9-11-40)25(42)35-17-6-7-32-12-17/h2-5,13-14,17,21,32H,6-12,15H2,1H3,(H,34,41)(H,35,42)/t17-/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]phenyl]sulfonyl-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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 659.64 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]phenyl]sulfonyl-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155119187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).