8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C25H16F5N5O2 — CID 139552393

About 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552393) has the molecular formula C25H16F5N5O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 139552393
• Molecular Formula: C25H16F5N5O2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.12
• IUPAC Name: 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• SMILES: O=c1c(-c2ccc(OC(F)F)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1
• InChI: InChI=1S/C25H16F5N5O2/c26-23(27)37-18-6-3-14(4-7-18)20-21-16(11-32-24(34-21)33-13-25(28,29)30)12-35(22(20)36)17-5-8-19-15(10-17)2-1-9-31-19/h1-12,23H,13H2,(H,33,34)
• InChIKey: GUIXVLOWNSFSJT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139552393) is 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is O=c1c(-c2ccc(OC(F)F)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1.

What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is GUIXVLOWNSFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N5O2/c26-23(27)37-18-6-3-14(4-7-18)20-21-16(11-32-24(34-21)33-13-25(28,29)30)12-35(22(20)36)17-5-8-19-15(10-17)2-1-9-31-19/h1-12,23H,13H2,(H,33,34).

What are the key properties of 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 513.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(difluoromethoxy)phenyl]-6-quinolin-6-yl-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).