1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one

C28H44FN5O2 — CID 126759511

IUPAC1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one
SMILESCCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)(C)CC1=O
InChIInChI=1S/C28H44FN5O2/c1-8-9-28(7,29)23-10-22-21(13-31-23)27(5,6)18-34(22)25(36)16-32-14-19(2)30-12-20(32)15-33-17-26(3,4)11-24(33)35/h10,13,19-20,30H,8-9,11-12,14-18H2,1-7H3/t19-,20-,28?/m1/s1
InChIKeyNBQXBYJOQTZKPM-OGGLPTEMSA-N
MW501.69 g/mol
LogP3.61
Rot. Bonds7

About 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one

1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 126759511) has the molecular formula C28H44FN5O2 and a molecular weight of 501.69 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one
PubChem CID126759511
Molecular FormulaC28H44FN5O2
Molecular Weight501.69 g/mol
Exact Mass501.35
IUPAC Name1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one
SMILESCCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)(C)CC1=O
InChIInChI=1S/C28H44FN5O2/c1-8-9-28(7,29)23-10-22-21(13-31-23)27(5,6)18-34(22)25(36)16-32-14-19(2)30-12-20(32)15-33-17-26(3,4)11-24(33)35/h10,13,19-20,30H,8-9,11-12,14-18H2,1-7H3/t19-,20-,28?/m1/s1
InChIKeyNBQXBYJOQTZKPM-OGGLPTEMSA-N
XLogP3.61
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 162619912
1-[[(2R)-1-[2-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one
CID 155364136
(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(4,4-dimethyl-2-oxopyrrolidin-1-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 154439481
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethanone
CID 162594369
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(2,5-dimethylpiperazin-1-yl)ethanone
CID 123532933
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
CID 144607849
2-[[(2R,5R)-1-[2-[3-(2-fluoropentan-2-yl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
CID 126759513
2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 90136600
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 90126707
2-[(2R)-2-[[(3R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 155197319
(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 118364468
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232134

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one (CID 126759511) is 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one is CCCC(C)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)(C)CC1=O.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one?
The InChIKey is NBQXBYJOQTZKPM-OGGLPTEMSA-N. The full InChI is InChI=1S/C28H44FN5O2/c1-8-9-28(7,29)23-10-22-21(13-31-23)27(5,6)18-34(22)25(36)16-32-14-19(2)30-12-20(32)15-33-17-26(3,4)11-24(33)35/h10,13,19-20,30H,8-9,11-12,14-18H2,1-7H3/t19-,20-,28?/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one?
1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 501.69 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-(2-fluoropentan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 126759511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).