(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide

C30H30ClF3N5O3S2+ — CID 90946475

About (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 90946475) has the molecular formula C30H30ClF3N5O3S2+ and a molecular weight of 665.18 g/mol. Its IUPAC name is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 90946475
• Molecular Formula: C30H30ClF3N5O3S2+
• Molecular Weight: 665.18 g/mol
• Exact Mass: 664.14
• IUPAC Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide
• SMILES: CC(Nc1cc(CNC(=O)[N+]2(S(=O)(=O)c3ccc(Cl)s3)CCC[C@H]2C)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1
• InChI: InChI=1S/C30H29ClF3N5O3S2/c1-19-5-4-14-39(19,44(41,42)28-12-11-26(31)43-28)29(40)36-17-21-15-25(22-7-9-24(10-8-22)30(32,33)34)38-27(16-21)37-20(2)23-6-3-13-35-18-23/h3,6-13,15-16,18-20H,4-5,14,17H2,1-2H3,(H-,36,37,38,40)/p+1/t19-,20?,39?/m1/s1
• InChIKey: WVFKWAJHCQHRLO-HWQOFXACSA-O
• XLogP: 7.65
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.18
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide (CID 90946475) is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide is CC(Nc1cc(CNC(=O)[N+]2(S(=O)(=O)c3ccc(Cl)s3)CCC[C@H]2C)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1.

What is the InChIKey of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?

The InChIKey is WVFKWAJHCQHRLO-HWQOFXACSA-O. The full InChI is InChI=1S/C30H29ClF3N5O3S2/c1-19-5-4-14-39(19,44(41,42)28-12-11-26(31)43-28)29(40)36-17-21-15-25(22-7-9-24(10-8-22)30(32,33)34)38-27(16-21)37-20(2)23-6-3-13-35-18-23/h3,6-13,15-16,18-20H,4-5,14,17H2,1-2H3,(H-,36,37,38,40)/p+1/t19-,20?,39?/m1/s1.

What are the key properties of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide?

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 665.18 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methyl-N-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90946475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).