N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

C26H35F3N6O4S2 — CID 162009191

IUPACN-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
SMILESCc1c[nH]cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C.S
InChIInChI=1S/C26H33F3N6O4S.H2S/c1-16-11-25(5,6)34(14-16)22-18(23(36)33-40(37,38)19-13-30-12-17(19)2)7-8-20(31-22)35-10-9-21(32-35)39-15-24(3,4)26(27,28)29;/h7-10,12-13,16,30H,11,14-15H2,1-6H3,(H,33,36);1H2/t16-;/m0./s1
InChIKeyYTFYTOPDJTVQMN-NTISSMGPSA-N
MW616.73 g/mol
LogP4.73
Rot. Bonds8

About N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 162009191) has the molecular formula C26H35F3N6O4S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
PubChem CID162009191
Molecular FormulaC26H35F3N6O4S2
Molecular Weight616.73 g/mol
Exact Mass616.21
IUPAC NameN-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
SMILESCc1c[nH]cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C.S
InChIInChI=1S/C26H33F3N6O4S.H2S/c1-16-11-25(5,6)34(14-16)22-18(23(36)33-40(37,38)19-13-30-12-17(19)2)7-8-20(31-22)35-10-9-21(32-35)39-15-24(3,4)26(27,28)29;/h7-10,12-13,16,30H,11,14-15H2,1-6H3,(H,33,36);1H2/t16-;/m0./s1
InChIKeyYTFYTOPDJTVQMN-NTISSMGPSA-N
XLogP4.73
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(4-trimethylgermylphenyl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 150087327
6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134599424
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134587429
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-hydroxy-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 158137282
N-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 160709381
N-(2,5-dimethyldiazaborol-4-yl)sulfonyl-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 158168424
N-(2-fluorophenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 161422306
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[(2,2,3,3-tetramethylcyclopropyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134587379
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[(trimethyl-λ4-sulfanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 153353026
N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 161378525
N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(2,2,4,4-tetramethylpyrrolidin-1-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 134606004
N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 166761913

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The IUPAC name of N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 162009191) is N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.
What is the SMILES notation for N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The canonical SMILES for N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is Cc1c[nH]cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C.S.
What is the InChIKey of N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
The InChIKey is YTFYTOPDJTVQMN-NTISSMGPSA-N. The full InChI is InChI=1S/C26H33F3N6O4S.H2S/c1-16-11-25(5,6)34(14-16)22-18(23(36)33-40(37,38)19-13-30-12-17(19)2)7-8-20(31-22)35-10-9-21(32-35)39-15-24(3,4)26(27,28)29;/h7-10,12-13,16,30H,11,14-15H2,1-6H3,(H,33,36);1H2/t16-;/m0./s1.
What are the key properties of N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?
N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 616.73 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1H-pyrrol-3-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 162009191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).