1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile

C22H17F3N4O2 — CID 138532072

IUPAC1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCC(C#N)C4)cc3)cccn2c1=O
InChIInChI=1S/C22H17F3N4O2/c1-13-18(22(23,24)25)27-19-17(3-2-9-29(19)20(13)30)15-4-6-16(7-5-15)21(31)28-10-8-14(11-26)12-28/h2-7,9,14H,8,10,12H2,1H3
InChIKeyAQMLJIKIANJVLF-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.67
Rot. Bonds2

About 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile

1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile (PubChem CID 138532072) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile
PubChem CID138532072
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile
SMILESCc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCC(C#N)C4)cc3)cccn2c1=O
InChIInChI=1S/C22H17F3N4O2/c1-13-18(22(23,24)25)27-19-17(3-2-9-29(19)20(13)30)15-4-6-16(7-5-15)21(31)28-10-8-14(11-26)12-28/h2-7,9,14H,8,10,12H2,1H3
InChIKeyAQMLJIKIANJVLF-UHFFFAOYSA-N
XLogP3.67
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile (CID 138532072) is 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile is Cc1c(C(F)(F)F)nc2c(-c3ccc(C(=O)N4CCC(C#N)C4)cc3)cccn2c1=O.
What is the InChIKey of 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile?
The InChIKey is AQMLJIKIANJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-13-18(22(23,24)25)27-19-17(3-2-9-29(19)20(13)30)15-4-6-16(7-5-15)21(31)28-10-8-14(11-26)12-28/h2-7,9,14H,8,10,12H2,1H3.
What are the key properties of 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile?
1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile has a molecular weight of 426.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 138532072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).