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

C19H29FN4O — CID 155417797

IUPAC1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(C)F)cc32)CCN1
InChIInChI=1S/C19H29FN4O/c1-13-10-23(7-6-21-13)11-16(25)24-12-18(2,3)17-15(24)8-14(9-22-17)19(4,5)20/h8-9,13,21H,6-7,10-12H2,1-5H3
InChIKeyCTIXGDKTCTYAHX-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.20
Rot. Bonds3

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

1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 155417797) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID155417797
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(C)F)cc32)CCN1
InChIInChI=1S/C19H29FN4O/c1-13-10-23(7-6-21-13)11-16(25)24-12-18(2,3)17-15(24)8-14(9-22-17)19(4,5)20/h8-9,13,21H,6-7,10-12H2,1-5H3
InChIKeyCTIXGDKTCTYAHX-UHFFFAOYSA-N
XLogP2.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[(4-Fluorophenyl)methyl]-2,3-dihydro-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methyl-4-morpholinyl]methyl]-1-piperazinyl]ethanone
CID 70980530
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 73508005
2-[(2R,5R)-2-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118557732
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 70981017
1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 73672900
(6R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-6-methylmorpholin-3-one
CID 73673152
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90231909
1-[[(2R,5R)-1-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90231969
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90231983
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 90231985
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232067
1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232119

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 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) is 1-[6-(2-fluoropropan-2-yl)-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-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is CC1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(C)F)cc32)CCN1.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is CTIXGDKTCTYAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-13-10-23(7-6-21-13)11-16(25)24-12-18(2,3)17-15(24)8-14(9-22-17)19(4,5)20/h8-9,13,21H,6-7,10-12H2,1-5H3.
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 348.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155417797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).