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

C26H21F2N5O2S — CID 160507085

IUPAC6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccc1C#N
InChIInChI=1S/C26H21F2N5O2S/c1-15-21(18-8-9-30-26(10-18)33-25-7-4-19(12-29)16(2)32-25)13-31-17(3)22(15)14-36(34,35)24-6-5-20(27)11-23(24)28/h4-11,13H,14H2,1-3H3,(H,30,32,33)
InChIKeyQSOBRBIXDTZNMC-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.33
Rot. Bonds6

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

6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile (PubChem CID 160507085) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
PubChem CID160507085
Molecular FormulaC26H21F2N5O2S
Molecular Weight505.55 g/mol
Exact Mass505.14
IUPAC Name6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccc1C#N
InChIInChI=1S/C26H21F2N5O2S/c1-15-21(18-8-9-30-26(10-18)33-25-7-4-19(12-29)16(2)32-25)13-31-17(3)22(15)14-36(34,35)24-6-5-20(27)11-23(24)28/h4-11,13H,14H2,1-3H3,(H,30,32,33)
InChIKeyQSOBRBIXDTZNMC-UHFFFAOYSA-N
XLogP5.33
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.33
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]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile (CID 160507085) is 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile is Cc1nc(Nc2cc(-c3cnc(C)c(CS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccc1C#N.
What is the InChIKey of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
The InChIKey is QSOBRBIXDTZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c1-15-21(18-8-9-30-26(10-18)33-25-7-4-19(12-29)16(2)32-25)13-31-17(3)22(15)14-36(34,35)24-6-5-20(27)11-23(24)28/h4-11,13H,14H2,1-3H3,(H,30,32,33).
What are the key properties of 6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile?
6-[[4-[5-[(2,4-difluorophenyl)sulfonylmethyl]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile has a molecular weight of 505.55 g/mol, XLogP of 5.33, 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]-4,6-dimethyl-3-pyridinyl]-2-pyridinyl]amino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 160507085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).