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

C21H15F4N3O — CID 92713711

IUPAC(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2cccc(C(F)(F)F)c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H15F4N3O/c22-15-8-6-13(7-9-15)12-28-19(18-17(20(28)29)5-2-10-26-18)27-16-4-1-3-14(11-16)21(23,24)25/h1-11,19,27H,12H2/t19-/m0/s1
InChIKeyNOUKEKCKQDXESF-IBGZPJMESA-N
MW401.36 g/mol
LogP5.01
Rot. Bonds4

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

(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713711) has the molecular formula C21H15F4N3O and a molecular weight of 401.36 g/mol. Its IUPAC name is (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713711
Molecular FormulaC21H15F4N3O
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC Name(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2cccc(C(F)(F)F)c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H15F4N3O/c22-15-8-6-13(7-9-15)12-28-19(18-17(20(28)29)5-2-10-26-18)27-16-4-1-3-14(11-16)21(23,24)25/h1-11,19,27H,12H2/t19-/m0/s1
InChIKeyNOUKEKCKQDXESF-IBGZPJMESA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.01
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)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713773
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713807
(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714353
(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
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
3-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzonitrile
CID 46359764
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
(7R)-7-(4-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714311

Frequently Asked Questions

What is the IUPAC name of (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713711) is (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@@H](Nc2cccc(C(F)(F)F)c2)N1Cc1ccc(F)cc1.
What is the InChIKey of (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NOUKEKCKQDXESF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15F4N3O/c22-15-8-6-13(7-9-15)12-28-19(18-17(20(28)29)5-2-10-26-18)27-16-4-1-3-14(11-16)21(23,24)25/h1-11,19,27H,12H2/t19-/m0/s1.
What are the key properties of (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 401.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(4-fluorophenyl)methyl]-7-[3-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).