1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone

C19H29F2N5O — CID 146428171

IUPAC1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1
InChIInChI=1S/C19H29F2N5O/c1-5-6-19(20,21)15-9-14-17(24-23-15)18(3,4)12-26(14)16(27)11-25-8-7-22-13(2)10-25/h9,13,22H,5-8,10-12H2,1-4H3
InChIKeySEXCMYJPNTUPLO-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.29
Rot. Bonds5

About 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone

1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 146428171) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID146428171
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1
InChIInChI=1S/C19H29F2N5O/c1-5-6-19(20,21)15-9-14-17(24-23-15)18(3,4)12-26(14)16(27)11-25-8-7-22-13(2)10-25/h9,13,22H,5-8,10-12H2,1-4H3
InChIKeySEXCMYJPNTUPLO-UHFFFAOYSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232084
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
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]acetamide
CID 168273653
1-[[(2R,5R)-1-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 73671851
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]-3,4-dimethyl-2H-pyrrol-5-one
CID 73671853
(4S)-1-[[(2R,5R)-1-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 73671855
(4S)-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]-4-methylpyrrolidin-2-one
CID 73673532
2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
CID 73774713
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-5-methyl-2-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 73774716
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 73776854
1-[[(2R,5R)-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-methylpyrrolidin-2-one
CID 90126692
1-[[(2R,5R)-1-[2-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 90126702

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 146428171) is 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1.
What is the InChIKey of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is SEXCMYJPNTUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O/c1-5-6-19(20,21)15-9-14-17(24-23-15)18(3,4)12-26(14)16(27)11-25-8-7-22-13(2)10-25/h9,13,22H,5-8,10-12H2,1-4H3.
What are the key properties of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 381.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 146428171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).