(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C20H14F3N3O — CID 92713773

IUPAC(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc(F)c(F)c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H14F3N3O/c21-13-5-3-12(4-6-13)11-26-19(18-15(20(26)27)2-1-9-24-18)25-14-7-8-16(22)17(23)10-14/h1-10,19,25H,11H2/t19-/m0/s1
InChIKeyZADTYADTAAVNQT-IBGZPJMESA-N
MW369.35 g/mol
LogP4.27
Rot. Bonds4

About (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713773) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713773
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2ccc(F)c(F)c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H14F3N3O/c21-13-5-3-12(4-6-13)11-26-19(18-15(20(26)27)2-1-9-24-18)25-14-7-8-16(22)17(23)10-14/h1-10,19,25H,11H2/t19-/m0/s1
InChIKeyZADTYADTAAVNQT-IBGZPJMESA-N
XLogP4.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713711
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866653
(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-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713801
7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866747
7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582066
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714353

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713773) is (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@@H](Nc2ccc(F)c(F)c2)N1Cc1ccc(F)cc1.
What is the InChIKey of (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZADTYADTAAVNQT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-13-5-3-12(4-6-13)11-26-19(18-15(20(26)27)2-1-9-24-18)25-14-7-8-16(22)17(23)10-14/h1-10,19,25H,11H2/t19-/m0/s1.
What are the key properties of (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 369.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).