2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C31H44FN5O2 — CID 126759728

IUPAC2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC(c1cccc(F)c1)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C
InChIInChI=1S/C31H44FN5O2/c1-20-14-35(27(13-33-20)15-36-21(2)17-39-18-22(36)3)16-29(38)37-19-31(5,6)30-28(37)11-25(12-34-30)23(4)24-8-7-9-26(32)10-24/h7-12,20-23,27,33H,13-19H2,1-6H3/t20-,21-,22-,23?,27-/m1/s1
InChIKeyFGJKXKRBYJLNFX-JLSSUTDZSA-N
MW537.72 g/mol
LogP3.77
Rot. Bonds6

About 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 126759728) has the molecular formula C31H44FN5O2 and a molecular weight of 537.72 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID126759728
Molecular FormulaC31H44FN5O2
Molecular Weight537.72 g/mol
Exact Mass537.35
IUPAC Name2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC(c1cccc(F)c1)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C
InChIInChI=1S/C31H44FN5O2/c1-20-14-35(27(13-33-20)15-36-21(2)17-39-18-22(36)3)16-29(38)37-19-31(5,6)30-28(37)11-25(12-34-30)23(4)24-8-7-9-26(32)10-24/h7-12,20-23,27,33H,13-19H2,1-6H3/t20-,21-,22-,23?,27-/m1/s1
InChIKeyFGJKXKRBYJLNFX-JLSSUTDZSA-N
XLogP3.77
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(3-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118566523
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90101925
2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
CID 123580980
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
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
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
1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 126505625
6-[(2,4-difluorophenyl)methyl]-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505519
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 126759728) is 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is CC(c1cccc(F)c1)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C.
What is the InChIKey of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is FGJKXKRBYJLNFX-JLSSUTDZSA-N. The full InChI is InChI=1S/C31H44FN5O2/c1-20-14-35(27(13-33-20)15-36-21(2)17-39-18-22(36)3)16-29(38)37-19-31(5,6)30-28(37)11-25(12-34-30)23(4)24-8-7-9-26(32)10-24/h7-12,20-23,27,33H,13-19H2,1-6H3/t20-,21-,22-,23?,27-/m1/s1.
What are the key properties of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 537.72 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 126759728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).