1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

C21H32F2N4O — CID 155417770

IUPAC1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2(C)C
InChIInChI=1S/C21H32F2N4O/c1-14(2)9-21(22,23)16-8-17-19(25-10-16)20(4,5)13-27(17)18(28)12-26-7-6-24-15(3)11-26/h8,10,14-15,24H,6-7,9,11-13H2,1-5H3
InChIKeyFJXHHPFTGBDNDQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.14
Rot. Bonds5

About 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 155417770) has the molecular formula C21H32F2N4O and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID155417770
Molecular FormulaC21H32F2N4O
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2(C)C
InChIInChI=1S/C21H32F2N4O/c1-14(2)9-21(22,23)16-8-17-19(25-10-16)20(4,5)13-27(17)18(28)12-26-7-6-24-15(3)11-26/h8,10,14-15,24H,6-7,9,11-13H2,1-5H3
InChIKeyFJXHHPFTGBDNDQ-UHFFFAOYSA-N
XLogP3.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417797
1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 155417822
1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197292
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 90232264
1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197327
1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232131
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 118434129
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 71471887
1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane
CID 157227993
1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 118434104
2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 129014740
6-butyl-3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 126541637

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 155417770) is 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is CC(C)CC(F)(F)c1cnc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2(C)C.
What is the InChIKey of 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is FJXHHPFTGBDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O/c1-14(2)9-21(22,23)16-8-17-19(25-10-16)20(4,5)13-27(17)18(28)12-26-7-6-24-15(3)11-26/h8,10,14-15,24H,6-7,9,11-13H2,1-5H3.
What are the key properties of 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 394.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).