2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile

C16H11F4N5O — CID 146190324

IUPAC2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile
SMILESCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(CC#N)c(F)ccc2n1
InChIInChI=1S/C16H11F4N5O/c1-9-6-13(16(18,19)20)23-24(9)8-10-7-15(26)25-12(4-5-21)11(17)2-3-14(25)22-10/h2-3,6-7H,4,8H2,1H3
InChIKeyVJACVEMHKTVKFP-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.47
Rot. Bonds3

About 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile

2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile (PubChem CID 146190324) has the molecular formula C16H11F4N5O and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile
PubChem CID146190324
Molecular FormulaC16H11F4N5O
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC Name2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile
SMILESCc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(CC#N)c(F)ccc2n1
InChIInChI=1S/C16H11F4N5O/c1-9-6-13(16(18,19)20)23-24(9)8-10-7-15(26)25-12(4-5-21)11(17)2-3-14(25)22-10/h2-3,6-7H,4,8H2,1H3
InChIKeyVJACVEMHKTVKFP-UHFFFAOYSA-N
XLogP2.47
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10280165, Example 40
CID 140869614
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632581
3-[2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 122630640
(3R)-3-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]butanenitrile
CID 122630650
3-[7-Chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 122630755
2-[[3-Chloro-5-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-6-prop-1-en-2-ylpyrido[1,2-a]pyrimidin-4-one
CID 122630863
2-[[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]methyl]-6-[(2S)-pentan-2-yl]pyrido[1,2-a]pyrimidin-4-one
CID 134493100
3-[2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 145169516
3-[2-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 145169524
(1R,2R,3S)-2-[2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-6-yl]-3-methylcyclopropane-1-carbonitrile
CID 145169525
(3R)-3-[2-[[5-chloro-3-(1,1-difluoroethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]-2-methylbutanenitrile
CID 145169530
3-[2-[[3-[Difluoro(phosphanyl)methyl]pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]propanenitrile
CID 146186625

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile (CID 146190324) is 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile is Cc1cc(C(F)(F)F)nn1Cc1cc(=O)n2c(CC#N)c(F)ccc2n1.
What is the InChIKey of 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile?
The InChIKey is VJACVEMHKTVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O/c1-9-6-13(16(18,19)20)23-24(9)8-10-7-15(26)25-12(4-5-21)11(17)2-3-14(25)22-10/h2-3,6-7H,4,8H2,1H3.
What are the key properties of 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile?
2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile has a molecular weight of 365.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-2-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 146190324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).