2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide

C21H17F4N3O3 — CID 138532170

IUPAC2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N[C@H]4CCOC4)c(F)c3)cccn2c1=O
InChIInChI=1S/C21H17F4N3O3/c1-11-17(21(23,24)25)27-18-14(3-2-7-28(18)20(11)30)12-4-5-15(16(22)9-12)19(29)26-13-6-8-31-10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyNPFHKKWZURRVSA-ZDUSSCGKSA-N
MW435.38 g/mol
LogP3.35
Rot. Bonds3

About 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide

2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide (PubChem CID 138532170) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide
PubChem CID138532170
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N[C@H]4CCOC4)c(F)c3)cccn2c1=O
InChIInChI=1S/C21H17F4N3O3/c1-11-17(21(23,24)25)27-18-14(3-2-7-28(18)20(11)30)12-4-5-15(16(22)9-12)19(29)26-13-6-8-31-10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,26,29)/t13-/m0/s1
InChIKeyNPFHKKWZURRVSA-ZDUSSCGKSA-N
XLogP3.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide
CID 138532105
9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 138532150
4-bromo-2-fluoro-N-(oxolan-3-yl)benzamide
CID 80713377
6-chloro-2-methyl-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 168678063
2-methyl-N-[(3S)-oxolan-3-yl]benzamide
CID 70955221
2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 70845923
2-fluoro-N-[(3R)-oxolan-3-yl]-4-[3-(1-quinolin-6-ylcycloprop-2-en-1-yl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 68806587
1-methyl-N-(oxolan-3-yl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134800932
6-methyl-2-oxo-N-(oxolan-3-yl)-5-phenyl-1H-pyridine-3-carboxamide
CID 119033513
2-amino-4-chloro-N-(oxolan-3-yl)benzamide
CID 80717146
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide (CID 138532170) is 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide is Cc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N[C@H]4CCOC4)c(F)c3)cccn2c1=O.
What is the InChIKey of 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide?
The InChIKey is NPFHKKWZURRVSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-11-17(21(23,24)25)27-18-14(3-2-7-28(18)20(11)30)12-4-5-15(16(22)9-12)19(29)26-13-6-8-31-10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,26,29)/t13-/m0/s1.
What are the key properties of 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide?
2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide has a molecular weight of 435.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide is sourced from PubChem (CID 138532170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).