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

C25H23F2N5O3 — CID 161210181

IUPAC7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c2cc(OCC(F)F)nc3C)cc1
InChIInChI=1S/C25H23F2N5O3/c1-15-20-13-31(18-6-9-21-16(10-18)12-30(2)29-21)25(33)32(17-4-7-19(34-3)8-5-17)22(20)11-24(28-15)35-14-23(26)27/h4-12,23H,13-14H2,1-3H3/i3D3
InChIKeyUWDBFOVSWOTFOJ-HPRDVNIFSA-N
MW482.51 g/mol
LogP5.21
Rot. Bonds7

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

7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 161210181) has the molecular formula C25H23F2N5O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID161210181
Molecular FormulaC25H23F2N5O3
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c2cc(OCC(F)F)nc3C)cc1
InChIInChI=1S/C25H23F2N5O3/c1-15-20-13-31(18-6-9-21-16(10-18)12-30(2)29-21)25(33)32(17-4-7-19(34-3)8-5-17)22(20)11-24(28-15)35-14-23(26)27/h4-12,23H,13-14H2,1-3H3/i3D3
InChIKeyUWDBFOVSWOTFOJ-HPRDVNIFSA-N
XLogP5.21
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1-difluoropropan-2-yloxy)-7-(2-methylindazol-5-yl)-5-[4-(trideuteriomethoxy)phenyl]-8H-pyrimido[5,4-c]pyridazin-6-one
CID 172696829
7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 172698772
7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one
CID 158532850
7-(2,2-difluoroethoxy)-3-(2,3-dimethylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[3,2-d]pyrimidin-2-one
CID 172723285
5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 154963821
1-(4-chlorophenyl)-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[3,2-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-[4-(difluoromethoxy)phenyl]-6-fluoro-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one
CID 165014372
7,7-dideuterio-6-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
CID 171760511
7,7-dideuterio-6-[[2-fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-(trideuteriomethoxy)pyrrolo[3,4-b]pyridin-5-one
CID 171760497
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
4-(aminomethyl)-1-(2-methylindazol-5-yl)pyrrolidin-2-one
CID 168660099
6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-phenylpyrido[3,2-c]pyridazin-3-one;6-(2,2-difluoroethoxy)-2-(2-methylindazol-5-yl)-4-pyridin-4-ylpyrido[3,2-c]pyridazin-3-one;4-[4-(difluoromethoxy)phenyl]-6-ethoxy-2-(4-methylphenyl)pyrido[3,2-c]pyridazin-3-one;6-ethoxy-2-(4-methylphenyl)-4-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[3,2-c]pyridazin-3-one
CID 164956656
2-[2-(2,6-dimethyl-3-pyridinyl)indazol-5-yl]-5-methoxy-4-methyl-1,2,4-triazol-3-one
CID 176718879

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one (CID 161210181) is 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is [2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c2cc(OCC(F)F)nc3C)cc1.
What is the InChIKey of 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is UWDBFOVSWOTFOJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-15-20-13-31(18-6-9-21-16(10-18)12-30(2)29-21)25(33)32(17-4-7-19(34-3)8-5-17)22(20)11-24(28-15)35-14-23(26)27/h4-12,23H,13-14H2,1-3H3/i3D3.
What are the key properties of 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one?
7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 482.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 161210181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).