5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one

C17H19F3N4O2 — CID 147977603

IUPAC5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)CCC(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-10(2)15(12(25)5-7-17(18,19)20)23-13-6-8-21-16(24-13)11-3-4-14(26)22-9-11/h3-4,6,8-10,15H,5,7H2,1-2H3,(H,22,26)(H,21,23,24)/t15-/m1/s1
InChIKeyISPCIEFLTJCFRS-OAHLLOKOSA-N
MW368.36 g/mol
LogP3.18
Rot. Bonds7

About 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one

5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one (PubChem CID 147977603) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one
PubChem CID147977603
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)CCC(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c1-10(2)15(12(25)5-7-17(18,19)20)23-13-6-8-21-16(24-13)11-3-4-14(26)22-9-11/h3-4,6,8-10,15H,5,7H2,1-2H3,(H,22,26)(H,21,23,24)/t15-/m1/s1
InChIKeyISPCIEFLTJCFRS-OAHLLOKOSA-N
XLogP3.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one (CID 147977603) is 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one is CC(C)[C@@H](Nc1ccnc(-c2ccc(=O)[nH]c2)n1)C(=O)CCC(F)(F)F.
What is the InChIKey of 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one?
The InChIKey is ISPCIEFLTJCFRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-10(2)15(12(25)5-7-17(18,19)20)23-13-6-8-21-16(24-13)11-3-4-14(26)22-9-11/h3-4,6,8-10,15H,5,7H2,1-2H3,(H,22,26)(H,21,23,24)/t15-/m1/s1.
What are the key properties of 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one?
5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one has a molecular weight of 368.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 147977603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).