2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile

C14H16ClF3N4 — CID 123431756

IUPAC2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile
SMILESCNC1C(N(C)c2nc(Cl)c(C#N)cc2F)CCCC1(F)F
InChIInChI=1S/C14H16ClF3N4/c1-20-11-10(4-3-5-14(11,17)18)22(2)13-9(16)6-8(7-19)12(15)21-13/h6,10-11,20H,3-5H2,1-2H3
InChIKeyGWNPTLDEOJFYPK-UHFFFAOYSA-N
MW332.76 g/mol
LogP2.96
Rot. Bonds3

About 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile

2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile (PubChem CID 123431756) has the molecular formula C14H16ClF3N4 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile
PubChem CID123431756
Molecular FormulaC14H16ClF3N4
Molecular Weight332.76 g/mol
Exact Mass332.10
IUPAC Name2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile
SMILESCNC1C(N(C)c2nc(Cl)c(C#N)cc2F)CCCC1(F)F
InChIInChI=1S/C14H16ClF3N4/c1-20-11-10(4-3-5-14(11,17)18)22(2)13-9(16)6-8(7-19)12(15)21-13/h6,10-11,20H,3-5H2,1-2H3
InChIKeyGWNPTLDEOJFYPK-UHFFFAOYSA-N
XLogP2.96
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)-methylamino]-3,3-difluorocyclohexyl]-N-methylcarbamate
CID 129192478
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
[2-[[5-cyano-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-methylamino]-3,3-difluorocyclohexyl]-dimethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 123992384
2-chloro-5-fluoro-6-(2-fluoro-5-methylanilino)pyridine-3-carbonitrile
CID 167654468
2-chloro-5,6-dimethylpyridine-3-carbonitrile
CID 12891106
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631
2-chloro-6-[(1,1-dimethyl-2,3-dihydroinden-4-yl)amino]-5-fluoropyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;1,1-dimethyl-2,3-dihydroinden-4-amine
CID 167688048
2-chloro-5-fluoro-6-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]pyridine-3-carbonitrile;2,6-dichloro-5-fluoropyridine-3-carbonitrile;6-methyl-2,3-dihydro-1H-inden-4-amine
CID 167656589
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 79834189
2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
CID 167626097
ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
CID 144524193
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile (CID 123431756) is 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile is CNC1C(N(C)c2nc(Cl)c(C#N)cc2F)CCCC1(F)F.
What is the InChIKey of 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile?
The InChIKey is GWNPTLDEOJFYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4/c1-20-11-10(4-3-5-14(11,17)18)22(2)13-9(16)6-8(7-19)12(15)21-13/h6,10-11,20H,3-5H2,1-2H3.
What are the key properties of 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile?
2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile has a molecular weight of 332.76 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]-methylamino]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 123431756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).