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

C26H40F2N6O2 — CID 155364136

IUPAC1-[[(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
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CC(C)(C)CC1=O
InChIInChI=1S/C26H40F2N6O2/c1-7-8-26(27,28)20-9-19-23(31-30-20)25(5,6)16-34(19)22(36)14-32-12-17(2)29-11-18(32)13-33-15-24(3,4)10-21(33)35/h9,17-18,29H,7-8,10-16H2,1-6H3/t17?,18-/m1/s1
InChIKeyIRKYUHNGGATWEZ-QRWMCTBCSA-N
MW506.64 g/mol
LogP2.91
Rot. Bonds7

About 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

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 (PubChem CID 155364136) has the molecular formula C26H40F2N6O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID155364136
Molecular FormulaC26H40F2N6O2
Molecular Weight506.64 g/mol
Exact Mass506.32
IUPAC Name1-[[(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
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CC(C)(C)CC1=O
InChIInChI=1S/C26H40F2N6O2/c1-7-8-26(27,28)20-9-19-23(31-30-20)25(5,6)16-34(19)22(36)14-32-12-17(2)29-11-18(32)13-33-15-24(3,4)10-21(33)35/h9,17-18,29H,7-8,10-16H2,1-6H3/t17?,18-/m1/s1
InChIKeyIRKYUHNGGATWEZ-QRWMCTBCSA-N
XLogP2.91
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(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
(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-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 90232264
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-[[(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
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
(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-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 71471887
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-5-methyl-2-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 118434129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1CC(C)(C)CC1=O.
What is the InChIKey of 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?
The InChIKey is IRKYUHNGGATWEZ-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H40F2N6O2/c1-7-8-26(27,28)20-9-19-23(31-30-20)25(5,6)16-34(19)22(36)14-32-12-17(2)29-11-18(32)13-33-15-24(3,4)10-21(33)35/h9,17-18,29H,7-8,10-16H2,1-6H3/t17?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.64 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).