(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H17ClFN3O2 — CID 95113543

IUPAC(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-2-28-15-8-6-14(7-9-15)26-20(19-16(21(26)27)4-3-11-24-19)25-13-5-10-18(23)17(22)12-13/h3-12,20,25H,2H2,1H3/t20-/m1/s1
InChIKeyBTPYAIKZJNVLAC-HXUWFJFHSA-N
MW397.84 g/mol
LogP5.04
Rot. Bonds5

About (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 95113543) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID95113543
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-2-28-15-8-6-14(7-9-15)26-20(19-16(21(26)27)4-3-11-24-19)25-13-5-10-18(23)17(22)12-13/h3-12,20,25H,2H2,1H3/t20-/m1/s1
InChIKeyBTPYAIKZJNVLAC-HXUWFJFHSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666247
7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866736
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582163
7-(2,4-dimethylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866772
(7R)-7-(4-chloroanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714532
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
7-(3-fluoro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582391
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7R)-7-(3-fluoro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714567
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 95113543) is (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3[C@@H]2Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BTPYAIKZJNVLAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-2-28-15-8-6-14(7-9-15)26-20(19-16(21(26)27)4-3-11-24-19)25-13-5-10-18(23)17(22)12-13/h3-12,20,25H,2H2,1H3/t20-/m1/s1.
What are the key properties of (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 397.84 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 95113543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).