3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one

C19H16F2N6O2 — CID 18975241

IUPAC3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCC(n1cnc2ncccc2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6O2/c1-12(27-11-24-17-14(18(27)28)3-2-6-23-17)19(29,8-26-10-22-9-25-26)15-5-4-13(20)7-16(15)21/h2-7,9-12,29H,8H2,1H3
InChIKeyKYBMDKYXAOLXJZ-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.81
Rot. Bonds5

About 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 18975241) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID18975241
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESCC(n1cnc2ncccc2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6O2/c1-12(27-11-24-17-14(18(27)28)3-2-6-23-17)19(29,8-26-10-22-9-25-26)15-5-4-13(20)7-16(15)21/h2-7,9-12,29H,8H2,1H3
InChIKeyKYBMDKYXAOLXJZ-UHFFFAOYSA-N
XLogP1.81
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
CID 18975216
7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one;1,3-thiazole
CID 174825058
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one
CID 71528324
(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54405564
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
CID 10651732
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one
CID 3003621

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one (CID 18975241) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one is CC(n1cnc2ncccc2c1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KYBMDKYXAOLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c1-12(27-11-24-17-14(18(27)28)3-2-6-23-17)19(29,8-26-10-22-9-25-26)15-5-4-13(20)7-16(15)21/h2-7,9-12,29H,8H2,1H3.
What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one?
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 398.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18975241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).