(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C16H19F4N5O2 — CID 123451054

IUPAC(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(C2=CCC(O)N=C2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F4N5O2/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/h3,5-6,8,11-12,26H,4,7H2,1-2H3,(H,23,27)(H,22,24,25)/t11?,12-/m1/s1
InChIKeyOFHQQQLKLYFECO-PIJUOVFKSA-N
MW389.35 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 123451054) has the molecular formula C16H19F4N5O2 and a molecular weight of 389.35 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID123451054
Molecular FormulaC16H19F4N5O2
Molecular Weight389.35 g/mol
Exact Mass389.15
IUPAC Name(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1nc(C2=CCC(O)N=C2)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F4N5O2/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/h3,5-6,8,11-12,26H,4,7H2,1-2H3,(H,23,27)(H,22,24,25)/t11?,12-/m1/s1
InChIKeyOFHQQQLKLYFECO-PIJUOVFKSA-N
XLogP1.91
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 123451054) is (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1nc(C2=CCC(O)N=C2)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OFHQQQLKLYFECO-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H19F4N5O2/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/h3,5-6,8,11-12,26H,4,7H2,1-2H3,(H,23,27)(H,22,24,25)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 389.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-(2-hydroxy-2,3-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 123451054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).