(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

C31H28F6N5O3S+ — CID 87173106

About (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87173106) has the molecular formula C31H28F6N5O3S+ and a molecular weight of 664.65 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87173106
• Molecular Formula: C31H28F6N5O3S+
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.18
• IUPAC Name: (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
• SMILES: CC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(F)cc3)CC(F)(F)C[C@H]2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1
• InChI: InChI=1S/C31H27F6N5O3S/c1-19(22-3-2-12-39-16-22)40-28-14-20(13-26(41-28)21-4-6-23(7-5-21)31(35,36)37)17-42(18-30(33,34)15-27(42)29(38)43)46(44,45)25-10-8-24(32)9-11-25/h2-14,16,19,27H,15,17-18H2,1H3,(H2-,38,40,41,43)/p+1/t19?,27-,42?/m0/s1
• InChIKey: YKGRXHZTKPJLQX-AWQAJILNSA-O
• XLogP: 6.07
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (CID 87173106) is (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is CC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(F)cc3)CC(F)(F)C[C@H]2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1.

What is the InChIKey of (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The InChIKey is YKGRXHZTKPJLQX-AWQAJILNSA-O. The full InChI is InChI=1S/C31H27F6N5O3S/c1-19(22-3-2-12-39-16-22)40-28-14-20(13-26(41-28)21-4-6-23(7-5-21)31(35,36)37)17-42(18-30(33,34)15-27(42)29(38)43)46(44,45)25-10-8-24(32)9-11-25/h2-14,16,19,27H,15,17-18H2,1H3,(H2-,38,40,41,43)/p+1/t19?,27-,42?/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 664.65 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87173106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).