7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H17ClFN3O — CID 22582066

IUPAC7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O/c1-13-4-9-18(17(22)11-13)25-20-19-16(3-2-10-24-19)21(27)26(20)12-14-5-7-15(23)8-6-14/h2-11,20,25H,12H2,1H3
InChIKeyWDPLRRNHOPTKDE-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.95
Rot. Bonds4

About 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582066) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582066
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C21H17ClFN3O/c1-13-4-9-18(17(22)11-13)25-20-19-16(3-2-10-24-19)21(27)26(20)12-14-5-7-15(23)8-6-14/h2-11,20,25H,12H2,1H3
InChIKeyWDPLRRNHOPTKDE-UHFFFAOYSA-N
XLogP4.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866747
(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713773
ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713811
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666233
(7R)-6-[(4-fluorophenyl)methyl]-7-(4-methoxy-2-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713736
(7S)-7-(2-chloro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714559
(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713807
(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713711

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582066) is 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WDPLRRNHOPTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c1-13-4-9-18(17(22)11-13)25-20-19-16(3-2-10-24-19)21(27)26(20)12-14-5-7-15(23)8-6-14/h2-11,20,25H,12H2,1H3.
What are the key properties of 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 381.84 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).