(2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H27F7N4O3S — CID 118020000

About (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118020000) has the molecular formula C25H27F7N4O3S and a molecular weight of 596.57 g/mol. Its IUPAC name is (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118020000
• Molecular Formula: C25H27F7N4O3S
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.17
• IUPAC Name: (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CC(F)(F)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C25H27F7N4O3S/c1-24(28,29)20-13-33-18(11-21(20)35-8-6-15(7-9-35)25(30,31)32)12-34-23(37)22-10-17(27)14-36(22)40(38,39)19-4-2-16(26)3-5-19/h2-5,11,13,15,17,22H,6-10,12,14H2,1H3,(H,34,37)/t17-,22+/m1/s1
• InChIKey: VBBRYBVCOTWPQE-VGSWGCGISA-N
• XLogP: 4.53
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118020000) is (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(F)(F)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1N1CCC(C(F)(F)F)CC1.

What is the InChIKey of (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is VBBRYBVCOTWPQE-VGSWGCGISA-N. The full InChI is InChI=1S/C25H27F7N4O3S/c1-24(28,29)20-13-33-18(11-21(20)35-8-6-15(7-9-35)25(30,31)32)12-34-23(37)22-10-17(27)14-36(22)40(38,39)19-4-2-16(26)3-5-19/h2-5,11,13,15,17,22H,6-10,12,14H2,1H3,(H,34,37)/t17-,22+/m1/s1.

What are the key properties of (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 596.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[5-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118020000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).