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

C23H23FN4O — CID 92713807

IUPAC(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1N(C)C
InChIInChI=1S/C23H23FN4O/c1-15-6-11-18(13-20(15)27(2)3)26-22-21-19(5-4-12-25-21)23(29)28(22)14-16-7-9-17(24)10-8-16/h4-13,22,26H,14H2,1-3H3/t22-/m0/s1
InChIKeyIFXYOFVCRADPNC-QFIPXVFZSA-N
MW390.46 g/mol
LogP4.36
Rot. Bonds5

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

(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713807) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713807
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1N(C)C
InChIInChI=1S/C23H23FN4O/c1-15-6-11-18(13-20(15)27(2)3)26-22-21-19(5-4-12-25-21)23(29)28(22)14-16-7-9-17(24)10-8-16/h4-13,22,26H,14H2,1-3H3/t22-/m0/s1
InChIKeyIFXYOFVCRADPNC-QFIPXVFZSA-N
XLogP4.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713773
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866653
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
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713801
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582066
(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
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866747
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713807) is (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1N(C)C.
What is the InChIKey of (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is IFXYOFVCRADPNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-15-6-11-18(13-20(15)27(2)3)26-22-21-19(5-4-12-25-21)23(29)28(22)14-16-7-9-17(24)10-8-16/h4-13,22,26H,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 390.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).