6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H16ClFN4O — CID 175615886

IUPAC6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(Cl)c3)cccc2n1
InChIInChI=1S/C22H16ClFN4O/c1-27-10-16-14(4-2-6-20(16)26-27)13-8-18(23)17(19(24)9-13)11-28-12-21-15(22(28)29)5-3-7-25-21/h2-10H,11-12H2,1H3
InChIKeyZWWYTWRVSIGKJK-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.58
Rot. Bonds3

About 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 175615886) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID175615886
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(Cl)c3)cccc2n1
InChIInChI=1S/C22H16ClFN4O/c1-27-10-16-14(4-2-6-20(16)26-27)13-8-18(23)17(19(24)9-13)11-28-12-21-15(22(28)29)5-3-7-25-21/h2-10H,11-12H2,1H3
InChIKeyZWWYTWRVSIGKJK-UHFFFAOYSA-N
XLogP4.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 175615886) is 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ncccc5C4=O)c(Cl)c3)cccc2n1.
What is the InChIKey of 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZWWYTWRVSIGKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c1-27-10-16-14(4-2-6-20(16)26-27)13-8-18(23)17(19(24)9-13)11-28-12-21-15(22(28)29)5-3-7-25-21/h2-10H,11-12H2,1H3.
What are the key properties of 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 406.85 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175615886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).