(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone

C21H17FN2O2 — CID 143384662

IUPAC(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3ncc(C4=CCCC=C4)cc23)c1F
InChIInChI=1S/C21H17FN2O2/c1-26-18-9-5-8-15(19(18)22)20(25)17-12-24-21-16(17)10-14(11-23-21)13-6-3-2-4-7-13/h3,5-12H,2,4H2,1H3,(H,23,24)
InChIKeyAKVFNHHMWDBJHI-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.68
Rot. Bonds4

About (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone

(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone (PubChem CID 143384662) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone
PubChem CID143384662
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3ncc(C4=CCCC=C4)cc23)c1F
InChIInChI=1S/C21H17FN2O2/c1-26-18-9-5-8-15(19(18)22)20(25)17-12-24-21-16(17)10-14(11-23-21)13-6-3-2-4-7-13/h3,5-12H,2,4H2,1H3,(H,23,24)
InChIKeyAKVFNHHMWDBJHI-UHFFFAOYSA-N
XLogP4.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
CID 58086573
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697
[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-pyrrolidin-1-ylphenyl)methanone
CID 90116750
2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
(2-fluoro-3-hydroxyphenyl)-[5-(1H-pyrrol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 163410662
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
[3-[ethyl(methyl)amino]-2-fluoro-6-methoxyphenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385057
N-[2-fluoro-3-[5-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116656
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248865
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
CID 142402683
[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
CID 167114885

Frequently Asked Questions

What is the IUPAC name of (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone (CID 143384662) is (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone is COc1cccc(C(=O)c2c[nH]c3ncc(C4=CCCC=C4)cc23)c1F.
What is the InChIKey of (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone?
The InChIKey is AKVFNHHMWDBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-26-18-9-5-8-15(19(18)22)20(25)17-12-24-21-16(17)10-14(11-23-21)13-6-3-2-4-7-13/h3,5-12H,2,4H2,1H3,(H,23,24).
What are the key properties of (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone?
(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone has a molecular weight of 348.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 143384662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).