3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one

C21H20FN3O — CID 112535094

IUPAC3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)n1cc(C2=CCNCC2)c2ncccc21
InChIInChI=1S/C21H20FN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-14-18(16-9-12-23-13-10-16)21-19(25)2-1-11-24-21/h1-4,6-7,9,11,14,23H,5,8,10,12-13H2
InChIKeyDOTDGTDVILQAAM-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.83
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one (PubChem CID 112535094) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one
PubChem CID112535094
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)n1cc(C2=CCNCC2)c2ncccc21
InChIInChI=1S/C21H20FN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-14-18(16-9-12-23-13-10-16)21-19(25)2-1-11-24-21/h1-4,6-7,9,11,14,23H,5,8,10,12-13H2
InChIKeyDOTDGTDVILQAAM-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one
CID 112535078
(2-fluorophenyl)-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
CID 112535016
(2-chlorophenyl)-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
CID 112535017
3-(4-methoxyphenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 112535077
3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 84582641
4-[4-[(4-fluorophenyl)methyl]phenyl]-1,2,3,6-tetrahydropyridine
CID 22599972
(2R)-4-[3-(4-fluorophenyl)propanoyl]-2-methylmorpholine-2-carboxamide
CID 95838195
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
3-(4-fluorophenyl)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 70307419
3-pyridin-4-yl-1-(4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)propan-1-one
CID 112535703
1-(2,2-difluoroethyl)-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 83197655

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one (CID 112535094) is 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one is O=C(CCc1ccc(F)cc1)n1cc(C2=CCNCC2)c2ncccc21.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one?
The InChIKey is DOTDGTDVILQAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-17-6-3-15(4-7-17)5-8-20(26)25-14-18(16-9-12-23-13-10-16)21-19(25)2-1-11-24-21/h1-4,6-7,9,11,14,23H,5,8,10,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one has a molecular weight of 349.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]propan-1-one is sourced from PubChem (CID 112535094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).