methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

C22H18FN3O3 — CID 92713801

IUPACmethyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-22(28)15-6-10-17(11-7-15)25-20-19-18(3-2-12-24-19)21(27)26(20)13-14-4-8-16(23)9-5-14/h2-12,20,25H,13H2,1H3/t20-/m0/s1
InChIKeyJKYPOQGBVQFTAU-FQEVSTJZSA-N
MW391.40 g/mol
LogP3.77
Rot. Bonds5

About methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (PubChem CID 92713801) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
PubChem CID92713801
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-22(28)15-6-10-17(11-7-15)25-20-19-18(3-2-12-24-19)21(27)26(20)13-14-4-8-16(23)9-5-14/h2-12,20,25H,13H2,1H3/t20-/m0/s1
InChIKeyJKYPOQGBVQFTAU-FQEVSTJZSA-N
XLogP3.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(7R)-6-(furan-2-ylmethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713944
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
(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
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(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
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The IUPAC name of methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (CID 92713801) is methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is COC(=O)c1ccc(N[C@@H]2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The InChIKey is JKYPOQGBVQFTAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-29-22(28)15-6-10-17(11-7-15)25-20-19-18(3-2-12-24-19)21(27)26(20)13-14-4-8-16(23)9-5-14/h2-12,20,25H,13H2,1H3/t20-/m0/s1.
What are the key properties of methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate has a molecular weight of 391.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is sourced from PubChem (CID 92713801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).