6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one

C24H31FN4O2 — CID 126541552

IUPAC6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)CCN1
InChIInChI=1S/C24H31FN4O2/c1-16-13-28(10-9-26-16)14-21(30)29-15-24(2,3)22-20(29)12-18(23(31)27(22)4)11-17-5-7-19(25)8-6-17/h5-8,12,16,26H,9-11,13-15H2,1-4H3/t16-/m1/s1
InChIKeyJJFVADQANSUQAG-MRXNPFEDSA-N
MW426.54 g/mol
LogP2.03
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one

6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one (PubChem CID 126541552) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
PubChem CID126541552
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)CCN1
InChIInChI=1S/C24H31FN4O2/c1-16-13-28(10-9-26-16)14-21(30)29-15-24(2,3)22-20(29)12-18(23(31)27(22)4)11-17-5-7-19(25)8-6-17/h5-8,12,16,26H,9-11,13-15H2,1-4H3/t16-/m1/s1
InChIKeyJJFVADQANSUQAG-MRXNPFEDSA-N
XLogP2.03
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloroacetyl)-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
CID 118169642
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342849
methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170343007
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate
CID 170603163
3,5-dimethoxybenzonitrile;bis(6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one);bis(4-methylmorpholine)
CID 170603197
[3-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-(3,4-dimethylpiperazin-1-yl)methanone;1-ethyl-3-methylpiperazine;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridine-1-carbaldehyde
CID 170603612
6-[(2,4-difluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169614
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
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
6-butyl-3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 126541637
1,3-dimethoxybenzene;6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-(3-methylpiperazin-1-yl)acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2,4-dihydropyrrolo[3,2-b]pyridin-5-one;bis(4-methylmorpholine);2-(3-methylpiperazin-1-yl)acetaldehyde
CID 170603024
1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197292

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of 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) is 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)CCN1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one?
The InChIKey is JJFVADQANSUQAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-16-13-28(10-9-26-16)14-21(30)29-15-24(2,3)22-20(29)12-18(23(31)27(22)4)11-17-5-7-19(25)8-6-17/h5-8,12,16,26H,9-11,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one?
6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one has a molecular weight of 426.54 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 126541552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).