1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C23H29FN4O — CID 71003497

IUPAC1-[6-[(4-fluorophenyl)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(Cc4ccc(F)cc4)cc32)CCN1
InChIInChI=1S/C23H29FN4O/c1-16-13-27(9-8-25-16)14-21(29)28-15-23(2,3)22-20(28)11-18(12-26-22)10-17-4-6-19(24)7-5-17/h4-7,11-12,16,25H,8-10,13-15H2,1-3H3/t16-/m1/s1
InChIKeyQRILDYVZZITLEI-MRXNPFEDSA-N
MW396.51 g/mol
LogP2.73
Rot. Bonds4

About 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71003497) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71003497
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-[6-[(4-fluorophenyl)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(Cc4ccc(F)cc4)cc32)CCN1
InChIInChI=1S/C23H29FN4O/c1-16-13-27(9-8-25-16)14-21(29)28-15-23(2,3)22-20(28)11-18(12-26-22)10-17-4-6-19(24)7-5-17/h4-7,11-12,16,25H,8-10,13-15H2,1-3H3/t16-/m1/s1
InChIKeyQRILDYVZZITLEI-MRXNPFEDSA-N
XLogP2.73
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(4-fluorophenyl)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

UR-12460
CID 9889404
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 10425450
2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
CID 73673026
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
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
N-cyclohexyl-2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-N-phenylacetamide
CID 2810280
[4-(2-Phenylamino-acetyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
CID 9997078
N-(4-fluoro-3-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
CID 9997550
{4-[2-(Benzhydryl-amino)-acetyl]-piperazin-1-yl}-(2-ethyl-pyridin-3-yl)-acetonitrile
CID 10072622
{4-[2-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10072623

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71003497) is 1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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(Cc4ccc(F)cc4)cc32)CCN1.
What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is QRILDYVZZITLEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-16-13-27(9-8-25-16)14-21(29)28-15-23(2,3)22-20(28)11-18(12-26-22)10-17-4-6-19(24)7-5-17/h4-7,11-12,16,25H,8-10,13-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71003497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).