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

C24H31FN4O — CID 129014740

IUPAC2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](C)CN1
InChIInChI=1S/C24H31FN4O/c1-16-13-28(17(2)11-26-16)14-22(30)29-15-24(3,4)23-21(29)10-19(12-27-23)9-18-5-7-20(25)8-6-18/h5-8,10,12,16-17,26H,9,11,13-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyXFJCTQRJAOUDEQ-SJORKVTESA-N
MW410.54 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 129014740) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID129014740
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](C)CN1
InChIInChI=1S/C24H31FN4O/c1-16-13-28(17(2)11-26-16)14-22(30)29-15-24(3,4)23-21(29)10-19(12-27-23)9-18-5-7-20(25)8-6-18/h5-8,10,12,16-17,26H,9,11,13-15H2,1-4H3/t16-,17+/m1/s1
InChIKeyXFJCTQRJAOUDEQ-SJORKVTESA-N
XLogP3.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[(2R,5R)-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118557625
[(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]methylcarbamic acid
CID 144607780
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(5R)-2-[[(2R)-4-iodo-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 163503901
2-[(2R,5R)-2-[[(2S,6R)-2,6-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;methane
CID 159895937
2-[(2R,5R)-2-[(2,6-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;dihydrochloride
CID 155407949
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5S)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 135397708
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 90232173
(3R)-4-[[(2R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 155182520
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-methylpyridin-4-one
CID 118378653
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]-1,4-oxazepan-3-one;hydrochloride
CID 118364309
(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride
CID 90232136
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](C)CN1.
What is the InChIKey of 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?
The InChIKey is XFJCTQRJAOUDEQ-SJORKVTESA-N. The full InChI is InChI=1S/C24H31FN4O/c1-16-13-28(17(2)11-26-16)14-22(30)29-15-24(3,4)23-21(29)10-19(12-27-23)9-18-5-7-20(25)8-6-18/h5-8,10,12,16-17,26H,9,11,13-15H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129014740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).