2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide

C17H11F4N5O — CID 131997986

IUPAC2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCc1cc(C#N)nc2c(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ncn12
InChIInChI=1S/C17H11F4N5O/c1-9-6-12(7-22)24-15-13(23-8-26(9)15)16(27)25-14(17(19,20)21)10-2-4-11(18)5-3-10/h2-6,8,14H,1H3,(H,25,27)
InChIKeyWZJLHKMAWNAFAS-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.08
Rot. Bonds3

About 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide

2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide (PubChem CID 131997986) has the molecular formula C17H11F4N5O and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide
PubChem CID131997986
Molecular FormulaC17H11F4N5O
Molecular Weight377.30 g/mol
Exact Mass377.09
IUPAC Name2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide
SMILESCc1cc(C#N)nc2c(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ncn12
InChIInChI=1S/C17H11F4N5O/c1-9-6-12(7-22)24-15-13(23-8-26(9)15)16(27)25-14(17(19,20)21)10-2-4-11(18)5-3-10/h2-6,8,14H,1H3,(H,25,27)
InChIKeyWZJLHKMAWNAFAS-UHFFFAOYSA-N
XLogP3.08
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide?
The IUPAC name of 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide (CID 131997986) is 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide is Cc1cc(C#N)nc2c(C(=O)NC(c3ccc(F)cc3)C(F)(F)F)ncn12.
What is the InChIKey of 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide?
The InChIKey is WZJLHKMAWNAFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O/c1-9-6-12(7-22)24-15-13(23-8-26(9)15)16(27)25-14(17(19,20)21)10-2-4-11(18)5-3-10/h2-6,8,14H,1H3,(H,25,27).
What are the key properties of 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide?
2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide has a molecular weight of 377.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]imidazo[1,5-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 131997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).