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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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).