(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

C30H26ClF3N4O3S2 — CID 66833023

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCC(Nc1cc(CNC(=O)[C@@H]2C=CCN2S(=O)(=O)c2ccc(Cl)s2)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1
InChIInChI=1S/C30H26ClF3N4O3S2/c1-19(21-6-3-2-4-7-21)36-27-17-20(16-24(37-27)22-9-11-23(12-10-22)30(32,33)34)18-35-29(39)25-8-5-15-38(25)43(40,41)28-14-13-26(31)42-28/h2-14,16-17,19,25H,15,18H2,1H3,(H,35,39)(H,36,37)/t19?,25-/m0/s1
InChIKeyWFYUICZWMPGYSJ-BIAFCPFJSA-N
MW647.14 g/mol
LogP6.90
Rot. Bonds9

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 66833023) has the molecular formula C30H26ClF3N4O3S2 and a molecular weight of 647.14 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID66833023
Molecular FormulaC30H26ClF3N4O3S2
Molecular Weight647.14 g/mol
Exact Mass646.11
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCC(Nc1cc(CNC(=O)[C@@H]2C=CCN2S(=O)(=O)c2ccc(Cl)s2)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1
InChIInChI=1S/C30H26ClF3N4O3S2/c1-19(21-6-3-2-4-7-21)36-27-17-20(16-24(37-27)22-9-11-23(12-10-22)30(32,33)34)18-35-29(39)25-8-5-15-38(25)43(40,41)28-14-13-26(31)42-28/h2-14,16-17,19,25H,15,18H2,1H3,(H,35,39)(H,36,37)/t19?,25-/m0/s1
InChIKeyWFYUICZWMPGYSJ-BIAFCPFJSA-N
XLogP6.90
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.14
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (CID 66833023) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is CC(Nc1cc(CNC(=O)[C@@H]2C=CCN2S(=O)(=O)c2ccc(Cl)s2)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is WFYUICZWMPGYSJ-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3S2/c1-19(21-6-3-2-4-7-21)36-27-17-20(16-24(37-27)22-9-11-23(12-10-22)30(32,33)34)18-35-29(39)25-8-5-15-38(25)43(40,41)28-14-13-26(31)42-28/h2-14,16-17,19,25H,15,18H2,1H3,(H,35,39)(H,36,37)/t19?,25-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 647.14 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 66833023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).