6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C20H17F4N5O2 — CID 126686681

IUPAC6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ncnc(OCC(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C20H17F4N5O2/c1-11-14(7-28(2)27-11)12-3-4-13(15(21)5-12)6-29-8-16-17(19(29)30)18(26-10-25-16)31-9-20(22,23)24/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyCQDRIFHXGJHJLC-UHFFFAOYSA-N
MW435.38 g/mol
LogP3.42
Rot. Bonds5

About 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 126686681) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID126686681
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ncnc(OCC(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C20H17F4N5O2/c1-11-14(7-28(2)27-11)12-3-4-13(15(21)5-12)6-29-8-16-17(19(29)30)18(26-10-25-16)31-9-20(22,23)24/h3-5,7,10H,6,8-9H2,1-2H3
InChIKeyCQDRIFHXGJHJLC-UHFFFAOYSA-N
XLogP3.42
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 126686681) is 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1nn(C)cc1-c1ccc(CN2Cc3ncnc(OCC(F)(F)F)c3C2=O)c(F)c1.
What is the InChIKey of 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is CQDRIFHXGJHJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c1-11-14(7-28(2)27-11)12-3-4-13(15(21)5-12)6-29-8-16-17(19(29)30)18(26-10-25-16)31-9-20(22,23)24/h3-5,7,10H,6,8-9H2,1-2H3.
What are the key properties of 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 435.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 126686681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).