3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one

C16H14ClFN2O — CID 121190973

IUPAC3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1Cc2cccnc2C1
InChIInChI=1S/C16H14ClFN2O/c17-13-5-3-11(8-14(13)18)4-6-16(21)20-9-12-2-1-7-19-15(12)10-20/h1-3,5,7-8H,4,6,9-10H2
InChIKeyUIWLNPXPNRETIJ-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one

3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one (PubChem CID 121190973) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
PubChem CID121190973
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)c(F)c1)N1Cc2cccnc2C1
InChIInChI=1S/C16H14ClFN2O/c17-13-5-3-11(8-14(13)18)4-6-16(21)20-9-12-2-1-7-19-15(12)10-20/h1-3,5,7-8H,4,6,9-10H2
InChIKeyUIWLNPXPNRETIJ-UHFFFAOYSA-N
XLogP3.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropan-1-one
CID 121190856
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190953
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587166
(3,4-dichlorophenyl)-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121191035
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 121190905
(5-bromo-2-chlorophenyl)-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
CID 121191013
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3,3-diphenylpropan-1-one
CID 121191045
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824
2-(4-chloro-3-fluorophenyl)-1-(3-chloro-2-pyridinyl)ethanol
CID 107884392
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(3-fluoro-4-methylphenyl)methanone
CID 121191086

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one (CID 121190973) is 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one is O=C(CCc1ccc(Cl)c(F)c1)N1Cc2cccnc2C1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The InChIKey is UIWLNPXPNRETIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-13-5-3-11(8-14(13)18)4-6-16(21)20-9-12-2-1-7-19-15(12)10-20/h1-3,5,7-8H,4,6,9-10H2.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one has a molecular weight of 304.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 121190973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).