4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H19FN4O2 — CID 57380104

IUPAC4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2ccnc3c2C(=O)N(C2[C@H]4COC[C@@H]24)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN4O2/c1-26-8-15(20(25-26)12-2-4-13(23)5-3-12)14-6-7-24-18-9-27(22(28)19(14)18)21-16-10-29-11-17(16)21/h2-8,16-17,21H,9-11H2,1H3/t16-,17+,21?
InChIKeyTXAUENQTPGOIKZ-QRTHJKPMSA-N
MW390.42 g/mol
LogP2.89
Rot. Bonds3

About 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 57380104) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID57380104
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2ccnc3c2C(=O)N(C2[C@H]4COC[C@@H]24)C3)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN4O2/c1-26-8-15(20(25-26)12-2-4-13(23)5-3-12)14-6-7-24-18-9-27(22(28)19(14)18)21-16-10-29-11-17(16)21/h2-8,16-17,21H,9-11H2,1H3/t16-,17+,21?
InChIKeyTXAUENQTPGOIKZ-QRTHJKPMSA-N
XLogP2.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 57380104) is 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc(-c2ccnc3c2C(=O)N(C2[C@H]4COC[C@@H]24)C3)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TXAUENQTPGOIKZ-QRTHJKPMSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-26-8-15(20(25-26)12-2-4-13(23)5-3-12)14-6-7-24-18-9-27(22(28)19(14)18)21-16-10-29-11-17(16)21/h2-8,16-17,21H,9-11H2,1H3/t16-,17+,21?.
What are the key properties of 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 390.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 57380104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).