6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C26H23F5N4O5 — CID 122527063

About 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527063) has the molecular formula C26H23F5N4O5 and a molecular weight of 566.48 g/mol. Its IUPAC name is 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122527063
• Molecular Formula: C26H23F5N4O5
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.16
• IUPAC Name: 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(C)(F)F)c3)cnc21
• InChI: InChI=1S/C26H23F5N4O5/c1-25(27,28)40-17-6-3-5-16(12-17)39-19-14-33-22-21(23(37)35(9-4-10-36)24(38)34(22)2)18(19)11-15-7-8-20(32-13-15)26(29,30)31/h3,5-8,12-14,36H,4,9-11H2,1-2H3
• InChIKey: XWPOHEWVNLYRMT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 108.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 122527063) is 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(C)(F)F)c3)cnc21.

What is the InChIKey of 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XWPOHEWVNLYRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O5/c1-25(27,28)40-17-6-3-5-16(12-17)39-19-14-33-22-21(23(37)35(9-4-10-36)24(38)34(22)2)18(19)11-15-7-8-20(32-13-15)26(29,30)31/h3,5-8,12-14,36H,4,9-11H2,1-2H3.

What are the key properties of 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 566.48 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).