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

C29H28ClF3N5O3S2+ — CID 87173091

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
SMILESCC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(Cl)s3)CCC[C@H]2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1
InChIInChI=1S/C29H27ClF3N5O3S2/c1-18(21-4-2-12-35-16-21)36-26-15-19(14-23(37-26)20-6-8-22(9-7-20)29(31,32)33)17-38(13-3-5-24(38)28(34)39)43(40,41)27-11-10-25(30)42-27/h2,4,6-12,14-16,18,24H,3,5,13,17H2,1H3,(H2-,34,36,37,39)/p+1/t18?,24-,38?/m0/s1
InChIKeyMUFDQIUNXDQUIJ-MLINDOKZSA-O
MW651.16 g/mol
LogP6.40
Rot. Bonds9

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87173091) has the molecular formula C29H28ClF3N5O3S2+ and a molecular weight of 651.16 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87173091
Molecular FormulaC29H28ClF3N5O3S2+
Molecular Weight651.16 g/mol
Exact Mass650.13
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
SMILESCC(Nc1cc(C[N+]2(S(=O)(=O)c3ccc(Cl)s3)CCC[C@H]2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1
InChIInChI=1S/C29H27ClF3N5O3S2/c1-18(21-4-2-12-35-16-21)36-26-15-19(14-23(37-26)20-6-8-22(9-7-20)29(31,32)33)17-38(13-3-5-24(38)28(34)39)43(40,41)27-11-10-25(30)42-27/h2,4,6-12,14-16,18,24H,3,5,13,17H2,1H3,(H2-,34,36,37,39)/p+1/t18?,24-,38?/m0/s1
InChIKeyMUFDQIUNXDQUIJ-MLINDOKZSA-O
XLogP6.40
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide (CID 87173091) is (2S)-1-(5-chlorothiophen-2-yl)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)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)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(Cl)s3)CCC[C@H]2C(N)=O)cc(-c2ccc(C(F)(F)F)cc2)n1)c1cccnc1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is MUFDQIUNXDQUIJ-MLINDOKZSA-O. The full InChI is InChI=1S/C29H27ClF3N5O3S2/c1-18(21-4-2-12-35-16-21)36-26-15-19(14-23(37-26)20-6-8-22(9-7-20)29(31,32)33)17-38(13-3-5-24(38)28(34)39)43(40,41)27-11-10-25(30)42-27/h2,4,6-12,14-16,18,24H,3,5,13,17H2,1H3,(H2-,34,36,37,39)/p+1/t18?,24-,38?/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 651.16 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-1-[[2-(1-pyridin-3-ylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87173091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).