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

C21H13F3N2O2 — CID 58086573

IUPAC[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3ncc(-c4cc(F)cc(F)c4)cc23)c1F
InChIInChI=1S/C21H13F3N2O2/c1-28-18-4-2-3-15(19(18)24)20(27)17-10-26-21-16(17)7-12(9-25-21)11-5-13(22)8-14(23)6-11/h2-10H,1H3,(H,25,26)
InChIKeyUQJANJCBVLDOPR-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.89
Rot. Bonds4

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

[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone (PubChem CID 58086573) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
PubChem CID58086573
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2c[nH]c3ncc(-c4cc(F)cc(F)c4)cc23)c1F
InChIInChI=1S/C21H13F3N2O2/c1-28-18-4-2-3-15(19(18)24)20(27)17-10-26-21-16(17)7-12(9-25-21)11-5-13(22)8-14(23)6-11/h2-10H,1H3,(H,25,26)
InChIKeyUQJANJCBVLDOPR-UHFFFAOYSA-N
XLogP4.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-cyclohexa-1,5-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone
CID 143384662
[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-pyrrolidin-1-ylphenyl)methanone
CID 90116750
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697
(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
(5-fluoro-2-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11461682
N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11339236
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
[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-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
CID 142402683
N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248865

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone (CID 58086573) is [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone is COc1cccc(C(=O)c2c[nH]c3ncc(-c4cc(F)cc(F)c4)cc23)c1F.
What is the InChIKey of [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone?
The InChIKey is UQJANJCBVLDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c1-28-18-4-2-3-15(19(18)24)20(27)17-10-26-21-16(17)7-12(9-25-21)11-5-13(22)8-14(23)6-11/h2-10H,1H3,(H,25,26).
What are the key properties of [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone?
[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone has a molecular weight of 382.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 58086573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).