4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H19FN6O — CID 57379368

IUPAC4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(CN2Cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3C2=O)cn1
InChIInChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12H,11,13H2,1-2H3
InChIKeyQTZWQUWFGJPEBB-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.18
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 57379368) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID57379368
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(CN2Cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3C2=O)cn1
InChIInChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12H,11,13H2,1-2H3
InChIKeyQTZWQUWFGJPEBB-UHFFFAOYSA-N
XLogP3.18
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 57379368) is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc(CN2Cc3nccc(-c4cn(C)nc4-c4ccc(F)cc4)c3C2=O)cn1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QTZWQUWFGJPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-27-10-14(9-25-27)11-29-13-19-20(22(29)30)17(7-8-24-19)18-12-28(2)26-21(18)15-3-5-16(23)6-4-15/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 402.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 57379368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).