8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C22H16F5N5O3 — CID 155674820

About 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155674820) has the molecular formula C22H16F5N5O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 155674820
• Molecular Formula: C22H16F5N5O3
• Molecular Weight: 493.39 g/mol
• Exact Mass: 493.12
• IUPAC Name: 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cn1cc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(OC(F)F)cc3)c2=O)ccc1=O
• InChI: InChI=1S/C22H16F5N5O3/c1-31-10-14(4-7-16(31)33)32-9-13-8-28-21(29-11-22(25,26)27)30-18(13)17(19(32)34)12-2-5-15(6-3-12)35-20(23)24/h2-10,20H,11H2,1H3,(H,29,30)
• InChIKey: GSZSKVVZBKIVKR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 155674820) is 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is Cn1cc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(OC(F)F)cc3)c2=O)ccc1=O.

What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is GSZSKVVZBKIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O3/c1-31-10-14(4-7-16(31)33)32-9-13-8-28-21(29-11-22(25,26)27)30-18(13)17(19(32)34)12-2-5-15(6-3-12)35-20(23)24/h2-10,20H,11H2,1H3,(H,29,30).

What are the key properties of 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 493.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(difluoromethoxy)phenyl]-6-(1-methyl-6-oxo-3-pyridinyl)-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155674820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).