6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C30H33F2N7O2 — CID 90126720

IUPAC6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1
InChIInChI=1S/C30H33F2N7O2/c1-18-13-37(22(12-34-18)14-38-15-25-23(29(38)41)5-4-8-33-25)16-27(40)39-17-30(2,3)28-26(39)11-21(35-36-28)9-19-6-7-20(31)10-24(19)32/h4-8,10-11,18,22,34H,9,12-17H2,1-3H3/t18?,22-/m1/s1
InChIKeyPAPJASPATYXOOH-LMNIDFBRSA-N
MW561.64 g/mol
LogP2.68
Rot. Bonds6

About 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 90126720) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID90126720
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1
InChIInChI=1S/C30H33F2N7O2/c1-18-13-37(22(12-34-18)14-38-15-25-23(29(38)41)5-4-8-33-25)16-27(40)39-17-30(2,3)28-26(39)11-21(35-36-28)9-19-6-7-20(31)10-24(19)32/h4-8,10-11,18,22,34H,9,12-17H2,1-3H3/t18?,22-/m1/s1
InChIKeyPAPJASPATYXOOH-LMNIDFBRSA-N
XLogP2.68
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
CID 90232344
(4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluoro-2-methylphenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 126759510
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
1-[[1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 123414713
3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one
CID 90232029
3-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1,3-oxazolidin-2-one;dihydrochloride
CID 90232028
(5S)-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]-5-methylpiperidin-2-one;(4R)-1-[[(2R,5R)-1-[2-[6-[(4-fluoro-2-methylphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one;6-[[(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]-7H-pyrrolo[3,4-b]pyridin-5-one;2-[[(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]-3H-isoindol-1-one
CID 159837186
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]pyrrolidin-3-one;methane
CID 157084928
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232037
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
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90145903
(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 154439527

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 90126720) is 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ncccc3C2=O)CN1.
What is the InChIKey of 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PAPJASPATYXOOH-LMNIDFBRSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-18-13-37(22(12-34-18)14-38-15-25-23(29(38)41)5-4-8-33-25)16-27(40)39-17-30(2,3)28-26(39)11-21(35-36-28)9-19-6-7-20(31)10-24(19)32/h4-8,10-11,18,22,34H,9,12-17H2,1-3H3/t18?,22-/m1/s1.
What are the key properties of 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 561.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 90126720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).