6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile

C25H19F2N5O2S — CID 158549411

IUPAC6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)ccc1C#N
InChIInChI=1S/C25H19F2N5O2S/c1-15-20(14-35(33,34)23-5-4-21(26)11-22(23)27)9-19(13-30-15)17-7-8-29-25(10-17)32-24-6-3-18(12-28)16(2)31-24/h3-11,13H,14H2,1-2H3,(H,29,31,32)
InChIKeyHPNKLLSUWSFLQE-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.02
Rot. Bonds6

About 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile

6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile (PubChem CID 158549411) has the molecular formula C25H19F2N5O2S and a molecular weight of 491.52 g/mol. Its IUPAC name is 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
PubChem CID158549411
Molecular FormulaC25H19F2N5O2S
Molecular Weight491.52 g/mol
Exact Mass491.12
IUPAC Name6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)ccc1C#N
InChIInChI=1S/C25H19F2N5O2S/c1-15-20(14-35(33,34)23-5-4-21(26)11-22(23)27)9-19(13-30-15)17-7-8-29-25(10-17)32-24-6-3-18(12-28)16(2)31-24/h3-11,13H,14H2,1-2H3,(H,29,31,32)
InChIKeyHPNKLLSUWSFLQE-UHFFFAOYSA-N
XLogP5.02
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile (CID 158549411) is 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile is Cc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3)ccn2)ccc1C#N.
What is the InChIKey of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The InChIKey is HPNKLLSUWSFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2S/c1-15-20(14-35(33,34)23-5-4-21(26)11-22(23)27)9-19(13-30-15)17-7-8-29-25(10-17)32-24-6-3-18(12-28)16(2)31-24/h3-11,13H,14H2,1-2H3,(H,29,31,32).
What are the key properties of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile has a molecular weight of 491.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-6-methyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 158549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).