2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile

C15H19ClFN3 — CID 130305800

IUPAC2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile
SMILESCC[C@@]1(C)CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C15H19ClFN3/c1-3-15(2)7-5-4-6-12(15)19-14-11(17)8-10(9-18)13(16)20-14/h8,12H,3-7H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyIEVYLZFFZXMTGL-DOMZBBRYSA-N
MW295.79 g/mol
LogP4.52
Rot. Bonds3

About 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile

2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile (PubChem CID 130305800) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile
PubChem CID130305800
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile
SMILESCC[C@@]1(C)CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C15H19ClFN3/c1-3-15(2)7-5-4-6-12(15)19-14-11(17)8-10(9-18)13(16)20-14/h8,12H,3-7H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKeyIEVYLZFFZXMTGL-DOMZBBRYSA-N
XLogP4.52
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile (CID 130305800) is 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile is CC[C@@]1(C)CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile?
The InChIKey is IEVYLZFFZXMTGL-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-3-15(2)7-5-4-6-12(15)19-14-11(17)8-10(9-18)13(16)20-14/h8,12H,3-7H2,1-2H3,(H,19,20)/t12-,15+/m1/s1.
What are the key properties of 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile?
2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile has a molecular weight of 295.79 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1R,2S)-2-ethyl-2-methylcyclohexyl]amino]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 130305800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).