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

C23H18F5N7O — CID 118545102

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

5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide (PubChem CID 118545102) has the molecular formula C23H18F5N7O and a molecular weight of 503.44 g/mol. Its IUPAC name is 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide
• PubChem CID: 118545102
• Molecular Formula: C23H18F5N7O
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide
• SMILES: N#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(C(=O)NCC(F)F)nc3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H18F5N7O/c24-20(25)10-31-22(36)18-4-2-14(9-30-18)34-21-16-5-6-35(11-19(16)32-12-33-21)15-3-1-13(8-29)17(7-15)23(26,27)28/h1-4,7,9,12,20H,5-6,10-11H2,(H,31,36)(H,32,33,34)
• InChIKey: YKLABHRBKMZJRH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide?

The IUPAC name of 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide (CID 118545102) is 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide is N#Cc1ccc(N2CCc3c(ncnc3Nc3ccc(C(=O)NCC(F)F)nc3)C2)cc1C(F)(F)F.

What is the InChIKey of 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide?

The InChIKey is YKLABHRBKMZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N7O/c24-20(25)10-31-22(36)18-4-2-14(9-30-18)34-21-16-5-6-35(11-19(16)32-12-33-21)15-3-1-13(8-29)17(7-15)23(26,27)28/h1-4,7,9,12,20H,5-6,10-11H2,(H,31,36)(H,32,33,34).

What are the key properties of 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide?

5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide has a molecular weight of 503.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118545102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).