2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

C23H17F6N7O — CID 118545179

IUPAC2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3cc(C(=O)NCC(F)(F)F)ccn3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H17F6N7O/c24-22(25,26)11-32-21(37)13-3-5-31-19(7-13)35-20-16-4-6-36(10-18(16)33-12-34-20)15-2-1-14(9-30)17(8-15)23(27,28)29/h1-3,5,7-8,12H,4,6,10-11H2,(H,32,37)(H,31,33,34,35)
InChIKeyZPCAGZAVVCPHGR-UHFFFAOYSA-N
MW521.43 g/mol
LogP4.36
Rot. Bonds5

About 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide

2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (PubChem CID 118545179) has the molecular formula C23H17F6N7O and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
PubChem CID118545179
Molecular FormulaC23H17F6N7O
Molecular Weight521.43 g/mol
Exact Mass521.14
IUPAC Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
SMILESN#Cc1ccc(N2CCc3c(ncnc3Nc3cc(C(=O)NCC(F)(F)F)ccn3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H17F6N7O/c24-22(25,26)11-32-21(37)13-3-5-31-19(7-13)35-20-16-4-6-36(10-18(16)33-12-34-20)15-2-1-14(9-30)17(8-15)23(27,28)29/h1-3,5,7-8,12H,4,6,10-11H2,(H,32,37)(H,31,33,34,35)
InChIKeyZPCAGZAVVCPHGR-UHFFFAOYSA-N
XLogP4.36
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide 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 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The IUPAC name of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide (CID 118545179) is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is N#Cc1ccc(N2CCc3c(ncnc3Nc3cc(C(=O)NCC(F)(F)F)ccn3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
The InChIKey is ZPCAGZAVVCPHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N7O/c24-22(25,26)11-32-21(37)13-3-5-31-19(7-13)35-20-16-4-6-36(10-18(16)33-12-34-20)15-2-1-14(9-30)17(8-15)23(27,28)29/h1-3,5,7-8,12H,4,6,10-11H2,(H,32,37)(H,31,33,34,35).
What are the key properties of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide?
2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide has a molecular weight of 521.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).