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

C21H30F2N4O — CID 155417822

IUPAC1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)CCN1
InChIInChI=1S/C21H30F2N4O/c1-14-11-26(8-7-24-14)12-18(28)27-13-20(2,3)19-17(27)9-16(10-25-19)21(22,23)15-5-4-6-15/h9-10,14-15,24H,4-8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyPVVIFUMANKQDSE-CQSZACIVSA-N
MW392.49 g/mol
LogP2.89
Rot. Bonds4

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

1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 155417822) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID155417822
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)CCN1
InChIInChI=1S/C21H30F2N4O/c1-14-11-26(8-7-24-14)12-18(28)27-13-20(2,3)19-17(27)9-16(10-25-19)21(22,23)15-5-4-6-15/h9-10,14-15,24H,4-8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyPVVIFUMANKQDSE-CQSZACIVSA-N
XLogP2.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-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-(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-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417770
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-[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-(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-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197327
1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 118434104
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
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-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126541552

Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)CCN1.
What is the InChIKey of 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is PVVIFUMANKQDSE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-14-11-26(8-7-24-14)12-18(28)27-13-20(2,3)19-17(27)9-16(10-25-19)21(22,23)15-5-4-6-15/h9-10,14-15,24H,4-8,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 392.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 155417822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).