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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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).