6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile

C17H13ClF3N3O3S — CID 134367355

IUPAC6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CC(F)(F)C[C@H]3CO)cc2Cl)ccc1F
InChIInChI=1S/C17H13ClF3N3O3S/c18-13-5-11(28(26,27)24-9-17(20,21)6-10(24)8-25)1-2-12(13)15-4-3-14(19)16(7-22)23-15/h1-5,10,25H,6,8-9H2/t10-/m0/s1
InChIKeyVPMFXWZERARPKM-JTQLQIEISA-N
MW431.82 g/mol
LogP2.80
Rot. Bonds4

About 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile

6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile (PubChem CID 134367355) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol. Its IUPAC name is 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile
PubChem CID134367355
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(S(=O)(=O)N3CC(F)(F)C[C@H]3CO)cc2Cl)ccc1F
InChIInChI=1S/C17H13ClF3N3O3S/c18-13-5-11(28(26,27)24-9-17(20,21)6-10(24)8-25)1-2-12(13)15-4-3-14(19)16(7-22)23-15/h1-5,10,25H,6,8-9H2/t10-/m0/s1
InChIKeyVPMFXWZERARPKM-JTQLQIEISA-N
XLogP2.80
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 134367250
[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362007
3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide
CID 134367138
[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 157074097
[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362385
6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile
CID 134367146
[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362223
4-(6-cyano-5-fluoro-2-pyridinyl)-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide
CID 134367363
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 128975094
3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584208
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile (CID 134367355) is 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile is N#Cc1nc(-c2ccc(S(=O)(=O)N3CC(F)(F)C[C@H]3CO)cc2Cl)ccc1F.
What is the InChIKey of 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile?
The InChIKey is VPMFXWZERARPKM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S/c18-13-5-11(28(26,27)24-9-17(20,21)6-10(24)8-25)1-2-12(13)15-4-3-14(19)16(7-22)23-15/h1-5,10,25H,6,8-9H2/t10-/m0/s1.
What are the key properties of 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile?
6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 431.82 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 134367355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).