4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide

C22H17F9N6OS — CID 122483704

About 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide

4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide (PubChem CID 122483704) has the molecular formula C22H17F9N6OS and a molecular weight of 584.47 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide
• PubChem CID: 122483704
• Molecular Formula: C22H17F9N6OS
• Molecular Weight: 584.47 g/mol
• Exact Mass: 584.10
• IUPAC Name: 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide
• SMILES: N#Cc1ccc(N2CCc3cncnc3C2)cc1C(F)(F)F.NC(=O)C1SC=NC1(CC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H11F3N4.C7H6F6N2OS/c16-15(17,18)13-5-12(2-1-10(13)6-19)22-4-3-11-7-20-9-21-14(11)8-22;8-6(9,10)1-5(7(11,12)13)3(4(14)16)17-2-15-5/h1-2,5,7,9H,3-4,8H2;2-3H,1H2,(H2,14,16)
• InChIKey: PEMCXWJHIQSLKW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide (CID 122483704) is 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide is N#Cc1ccc(N2CCc3cncnc3C2)cc1C(F)(F)F.NC(=O)C1SC=NC1(CC(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide?

The InChIKey is PEMCXWJHIQSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4.C7H6F6N2OS/c16-15(17,18)13-5-12(2-1-10(13)6-19)22-4-3-11-7-20-9-21-14(11)8-22;8-6(9,10)1-5(7(11,12)13)3(4(14)16)17-2-15-5/h1-2,5,7,9H,3-4,8H2;2-3H,1H2,(H2,14,16).

What are the key properties of 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide?

4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide has a molecular weight of 584.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)benzonitrile;4-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122483704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).