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

C19H29F2N5O — CID 129014717

IUPAC1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCN[C@H](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/t13-/m1/s1
InChIKeySEXCMYJPNTUPLO-CYBMUJFWSA-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-[(3R)-3-methylpiperazin-1-yl]ethanone

1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 129014717) 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-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID129014717
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-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCN[C@H](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/t13-/m1/s1
InChIKeySEXCMYJPNTUPLO-CYBMUJFWSA-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-[(3R)-3-methylpiperazin-1-yl]ethanone with MolForge

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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-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 129014717) is 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-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-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]ethanone is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1CCN[C@H](C)C1.
What is the InChIKey of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is SEXCMYJPNTUPLO-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of 1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 129014717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).