2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C21H22FN3O — CID 90420333

IUPAC2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNCC3(C)C)cc12
InChIInChI=1S/C21H22FN3O/c1-21(2)12-23-8-7-17(21)18-11-16-14(6-9-24-20(16)25-18)15-10-13(22)4-5-19(15)26-3/h4-7,9-11,23H,8,12H2,1-3H3,(H,24,25)
InChIKeyWFTVDCRMPMKSMR-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.39
Rot. Bonds3

About 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90420333) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90420333
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNCC3(C)C)cc12
InChIInChI=1S/C21H22FN3O/c1-21(2)12-23-8-7-17(21)18-11-16-14(6-9-24-20(16)25-18)15-10-13(22)4-5-19(15)26-3/h4-7,9-11,23H,8,12H2,1-3H3,(H,24,25)
InChIKeyWFTVDCRMPMKSMR-UHFFFAOYSA-N
XLogP4.39
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-azaspiro[5.5]undec-9-ene
CID 90420806
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-one
CID 90413654
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
CID 90413349
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridin-1-yl]acetic acid
CID 90411963
4-[2-(difluoromethoxy)-5-fluorophenyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90419865
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827
4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90420322
2-(azepan-3-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90413024
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
4-(5-fluoro-2-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412305
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
4-(5-fluoro-2-methoxyphenyl)-2-[6-(4-nitrophenyl)-2,3-dihydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90420231

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90420333) is 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCNCC3(C)C)cc12.
What is the InChIKey of 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WFTVDCRMPMKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-21(2)12-23-8-7-17(21)18-11-16-14(6-9-24-20(16)25-18)15-10-13(22)4-5-19(15)26-3/h4-7,9-11,23H,8,12H2,1-3H3,(H,24,25).
What are the key properties of 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 351.43 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90420333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).