2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

C21H18F4N4O2 — CID 126686701

IUPAC2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(OCC(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C21H18F4N4O2/c1-12-16(10-28(2)27-12)13-3-4-14(17(22)7-13)8-29-9-15-5-6-26-19(18(15)20(29)30)31-11-21(23,24)25/h3-7,10H,8-9,11H2,1-2H3
InChIKeyCITMXLLOERWFLG-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.03
Rot. Bonds5

About 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686701) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686701
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(OCC(F)(F)F)c3C2=O)c(F)c1
InChIInChI=1S/C21H18F4N4O2/c1-12-16(10-28(2)27-12)13-3-4-14(17(22)7-13)8-29-9-15-5-6-26-19(18(15)20(29)30)31-11-21(23,24)25/h3-7,10H,8-9,11H2,1-2H3
InChIKeyCITMXLLOERWFLG-UHFFFAOYSA-N
XLogP4.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686701) is 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1nn(C)cc1-c1ccc(CN2Cc3ccnc(OCC(F)(F)F)c3C2=O)c(F)c1.
What is the InChIKey of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is CITMXLLOERWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-12-16(10-28(2)27-12)13-3-4-14(17(22)7-13)8-29-9-15-5-6-26-19(18(15)20(29)30)31-11-21(23,24)25/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 434.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).