(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid

C13H14F3N3O2 — CID 120964143

IUPAC(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1nc(C(F)(F)F)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14F3N3O2/c1-7(2)5-9(12(20)21)18-11-8(6-17)3-4-10(19-11)13(14,15)16/h3-4,7,9H,5H2,1-2H3,(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyLBFATZAMNGYUHI-SECBINFHSA-N
MW301.27 g/mol
LogP2.88
Rot. Bonds5

About (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid

(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid (PubChem CID 120964143) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
PubChem CID120964143
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](Nc1nc(C(F)(F)F)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14F3N3O2/c1-7(2)5-9(12(20)21)18-11-8(6-17)3-4-10(19-11)13(14,15)16/h3-4,7,9H,5H2,1-2H3,(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyLBFATZAMNGYUHI-SECBINFHSA-N
XLogP2.88
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 79868853
4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
CID 80539504
2-(2-methylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966408
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
N-[2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 78966293
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966207
1-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopropane-1-carboxylic acid
CID 79868930
2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid
CID 79874530
2-(1-pyridin-2-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965983
2-(1-cyclopropylbutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966966
2-(3-methylbut-2-enylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 103525261
2-(2,3-dihydroxypropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid (CID 120964143) is (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](Nc1nc(C(F)(F)F)ccc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
The InChIKey is LBFATZAMNGYUHI-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7(2)5-9(12(20)21)18-11-8(6-17)3-4-10(19-11)13(14,15)16/h3-4,7,9H,5H2,1-2H3,(H,18,19)(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid?
(2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid has a molecular weight of 301.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120964143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).