(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C18H13FN4O3S — CID 92666254

IUPAC(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2ccc(F)c([N+](=O)[O-])c2)N1Cc1cccs1
InChIInChI=1S/C18H13FN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1
InChIKeyVGNGIGJQUCYHIU-QGZVFWFLSA-N
MW384.39 g/mol
LogP3.96
Rot. Bonds5

About (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666254) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666254
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@H](Nc2ccc(F)c([N+](=O)[O-])c2)N1Cc1cccs1
InChIInChI=1S/C18H13FN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1
InChIKeyVGNGIGJQUCYHIU-QGZVFWFLSA-N
XLogP3.96
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714064
(7R)-7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714060
7-(3-chloroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359735
(7S)-7-[4-chloro-3-(trifluoromethyl)anilino]-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666259
(7S)-7-(2-chloro-5-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714053
7-(4-acetylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 126458358
(7S)-7-(2-chloro-4-fluoroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714103
7-(4-chloro-2-methylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582201
(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713773
(7R)-7-(2,3-dimethylanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666198
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713739
7-(2-methoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866836

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666254) is (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@H](Nc2ccc(F)c([N+](=O)[O-])c2)N1Cc1cccs1.
What is the InChIKey of (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VGNGIGJQUCYHIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c19-14-6-5-11(9-15(14)23(25)26)21-17-16-13(4-1-7-20-16)18(24)22(17)10-12-3-2-8-27-12/h1-9,17,21H,10H2/t17-/m1/s1.
What are the key properties of (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 384.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-fluoro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).