4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H21N3O2 — CID 102628059

IUPAC4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(Nc2cccc(C#N)n2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C16H21N3O2/c1-10-13(8-7-12(15(20)21)16(10,2)3)19-14-6-4-5-11(9-17)18-14/h4-6,10,12-13H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKSRWHUNQUNFORL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds3

About 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102628059) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102628059
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(Nc2cccc(C#N)n2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C16H21N3O2/c1-10-13(8-7-12(15(20)21)16(10,2)3)19-14-6-4-5-11(9-17)18-14/h4-6,10,12-13H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKSRWHUNQUNFORL-UHFFFAOYSA-N
XLogP2.89
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817435
6-[[(1R,2R)-2-methylcyclopropyl]amino]pyridine-2-carbonitrile
CID 126987207
2,2,3-trimethyl-4-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
CID 102628098
2-[(6-cyano-2-pyridinyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762993
2,2,3-trimethyl-4-[(1-methylimidazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 102628071
1-[(6-cyano-2-pyridinyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 64587354
4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102628091
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 64587165
6-[[4-(methylamino)cyclohexyl]amino]pyridine-2-carbonitrile
CID 79111014
6-[(3-methylcyclopentyl)amino]pyridine-2-carbonitrile
CID 114546536
6-(piperidin-4-ylamino)pyridine-2-carbonitrile
CID 64589581
2-[(3R,4S)-3-[(6-cyano-2-pyridinyl)amino]-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 154897785

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102628059) is 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(Nc2cccc(C#N)n2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is KSRWHUNQUNFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-13(8-7-12(15(20)21)16(10,2)3)19-14-6-4-5-11(9-17)18-14/h4-6,10,12-13H,7-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102628059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).