(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C16H17F4N5O2 — CID 59374434

IUPAC(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2ccc(=O)[nH]c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H17F4N5O2/c1-8(2)12(15(27)23-7-16(18,19)20)24-14-10(17)6-22-13(25-14)9-3-4-11(26)21-5-9/h3-6,8,12H,7H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25)/t12-/m1/s1
InChIKeyVUIXSTFBBZRJSC-GFCCVEGCSA-N
MW387.34 g/mol
LogP2.09
Rot. Bonds6

About (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374434) has the molecular formula C16H17F4N5O2 and a molecular weight of 387.34 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374434
Molecular FormulaC16H17F4N5O2
Molecular Weight387.34 g/mol
Exact Mass387.13
IUPAC Name(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(-c2ccc(=O)[nH]c2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H17F4N5O2/c1-8(2)12(15(27)23-7-16(18,19)20)24-14-10(17)6-22-13(25-14)9-3-4-11(26)21-5-9/h3-6,8,12H,7H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25)/t12-/m1/s1
InChIKeyVUIXSTFBBZRJSC-GFCCVEGCSA-N
XLogP2.09
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59374434) is (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1nc(-c2ccc(=O)[nH]c2)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VUIXSTFBBZRJSC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F4N5O2/c1-8(2)12(15(27)23-7-16(18,19)20)24-14-10(17)6-22-13(25-14)9-3-4-11(26)21-5-9/h3-6,8,12H,7H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 387.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).