1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one

C24H19F5N6O2 — CID 154963776

About 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one

1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154963776) has the molecular formula C24H19F5N6O2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 154963776
• Molecular Formula: C24H19F5N6O2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.15
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one
• SMILES: Cn1cc2cc(N3Cc4ccc(NCC(F)(F)F)nc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1
• InChI: InChI=1S/C24H19F5N6O2/c1-33-11-15-10-17(5-8-19(15)32-33)34-12-14-2-9-20(30-13-24(27,28)29)31-21(14)35(23(34)36)16-3-6-18(7-4-16)37-22(25)26/h2-11,22H,12-13H2,1H3,(H,30,31)
• InChIKey: YECQYXWSKMAMOK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one (CID 154963776) is 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one is Cn1cc2cc(N3Cc4ccc(NCC(F)(F)F)nc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YECQYXWSKMAMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6O2/c1-33-11-15-10-17(5-8-19(15)32-33)34-12-14-2-9-20(30-13-24(27,28)29)31-21(14)35(23(34)36)16-3-6-18(7-4-16)37-22(25)26/h2-11,22H,12-13H2,1H3,(H,30,31).

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one?

1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 518.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154963776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).