1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid

C14H17N3O2 — CID 64587354

IUPAC1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cccc(C#N)n2)(C(=O)O)CC1
InChIInChI=1S/C14H17N3O2/c1-10-5-7-14(8-6-10,13(18)19)17-12-4-2-3-11(9-15)16-12/h2-4,10H,5-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyMTDKEIHBIZZUCB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds3

About 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 64587354) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID64587354
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cccc(C#N)n2)(C(=O)O)CC1
InChIInChI=1S/C14H17N3O2/c1-10-5-7-14(8-6-10,13(18)19)17-12-4-2-3-11(9-15)16-12/h2-4,10H,5-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyMTDKEIHBIZZUCB-UHFFFAOYSA-N
XLogP2.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 64587354) is 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Nc2cccc(C#N)n2)(C(=O)O)CC1.
What is the InChIKey of 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is MTDKEIHBIZZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-5-7-14(8-6-10,13(18)19)17-12-4-2-3-11(9-15)16-12/h2-4,10H,5-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64587354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).