[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol

C17H18F2N2O — CID 118169649

IUPAC[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol
SMILESCC1(C)CNc2cc(Cc3ccc(F)cc3F)c(CO)nc21
InChIInChI=1S/C17H18F2N2O/c1-17(2)9-20-14-6-11(15(8-22)21-16(14)17)5-10-3-4-12(18)7-13(10)19/h3-4,6-7,20,22H,5,8-9H2,1-2H3
InChIKeyZGOVKTAIMYYZGF-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.15
Rot. Bonds3

About [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol

[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol (PubChem CID 118169649) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol
PubChem CID118169649
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol
SMILESCC1(C)CNc2cc(Cc3ccc(F)cc3F)c(CO)nc21
InChIInChI=1S/C17H18F2N2O/c1-17(2)9-20-14-6-11(15(8-22)21-16(14)17)5-10-3-4-12(18)7-13(10)19/h3-4,6-7,20,22H,5,8-9H2,1-2H3
InChIKeyZGOVKTAIMYYZGF-UHFFFAOYSA-N
XLogP3.15
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol with MolForge

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Related Compounds

Tolinapant
CID 118169620
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126502414
Tolinapant dihydrochloride
CID 118169643
[5-[(4-Fluorophenyl)methylamino]-2-pyridinyl]methanol
CID 12640240
1H-Pyrrolo[3,2-b]pyridine-5-methanol, 6-[(4-fluorophenyl)methyl]-2,3-dihydro-3,3-dimethyl-
CID 118169681
Tolinapant (ASTX660)
CID 137701662
1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
CID 134611691
[1-(4-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 10756047
2,2,2-trifluoro-1-phenyl-1-[1-phenyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]ethanol
CID 154722174
Hydroxytryptoline
CID 129777843
Ethanol, 1-(4,5,6,7-tetrahydro-4,5,7-trimethyl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,2,2-trifluoro-
CID 591801
(9-Butyl-1-methylpyrido[3,4-b]indol-3-yl)methanol
CID 44217610

Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol?
The IUPAC name of [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol (CID 118169649) is [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol.
What is the SMILES notation for [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol?
The canonical SMILES for [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol is CC1(C)CNc2cc(Cc3ccc(F)cc3F)c(CO)nc21.
What is the InChIKey of [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol?
The InChIKey is ZGOVKTAIMYYZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O/c1-17(2)9-20-14-6-11(15(8-22)21-16(14)17)5-10-3-4-12(18)7-13(10)19/h3-4,6-7,20,22H,5,8-9H2,1-2H3.
What are the key properties of [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol?
[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol has a molecular weight of 304.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol is sourced from PubChem (CID 118169649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).