(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

C32H31ClF5N6O3S2+ — CID 87173090

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87173090) has the molecular formula C32H31ClF5N6O3S2+ and a molecular weight of 742.22 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87173090
• Molecular Formula: C32H31ClF5N6O3S2+
• Molecular Weight: 742.22 g/mol
• Exact Mass: 741.15
• IUPAC Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
• SMILES: NC(=O)[C@@H]1CC(F)(F)C[N+]1(Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccn3)CC2)c1)S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C32H30ClF5N6O3S2/c33-27-8-9-29(48-27)49(46,47)44(20-31(34,35)17-26(44)30(39)45)19-21-15-25(22-4-6-23(7-5-22)32(36,37)38)41-28(16-21)43-13-11-42(12-14-43)18-24-3-1-2-10-40-24/h1-10,15-16,26H,11-14,17-20H2,(H-,39,45)/p+1/t26-,44?/m0/s1
• InChIKey: OBVKWUSIGBZBCM-CSECJMROSA-O
• XLogP: 5.80
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.22
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (CID 87173090) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CC(F)(F)C[N+]1(Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccn3)CC2)c1)S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

The InChIKey is OBVKWUSIGBZBCM-CSECJMROSA-O. The full InChI is InChI=1S/C32H30ClF5N6O3S2/c33-27-8-9-29(48-27)49(46,47)44(20-31(34,35)17-26(44)30(39)45)19-21-15-25(22-4-6-23(7-5-22)32(36,37)38)41-28(16-21)43-13-11-42(12-14-43)18-24-3-1-2-10-40-24/h1-10,15-16,26H,11-14,17-20H2,(H-,39,45)/p+1/t26-,44?/m0/s1.

What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 742.22 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87173090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).