methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate

C16H19ClFN3O2 — CID 118871810

IUPACmethyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate
SMILESCCC1(C(=O)OC)CCCCC1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-3-16(15(22)23-2)7-5-4-6-12(16)20-14-11(18)8-10(9-19)13(17)21-14/h8,12H,3-7H2,1-2H3,(H,20,21)
InChIKeyYPCQHQNWUIYFFI-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.67
Rot. Bonds4

About methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate

methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate (PubChem CID 118871810) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate
PubChem CID118871810
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate
SMILESCCC1(C(=O)OC)CCCCC1Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-3-16(15(22)23-2)7-5-4-6-12(16)20-14-11(18)8-10(9-19)13(17)21-14/h8,12H,3-7H2,1-2H3,(H,20,21)
InChIKeyYPCQHQNWUIYFFI-UHFFFAOYSA-N
XLogP3.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate (CID 118871810) is methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate is CCC1(C(=O)OC)CCCCC1Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate?
The InChIKey is YPCQHQNWUIYFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-3-16(15(22)23-2)7-5-4-6-12(16)20-14-11(18)8-10(9-19)13(17)21-14/h8,12H,3-7H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate?
methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate has a molecular weight of 339.80 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 118871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).