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

C26H38F2N6O2 — CID 90126702

IUPAC1-[[(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
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O
InChIInChI=1S/C26H38F2N6O2/c1-7-8-26(27,28)21-9-20-23(31-30-21)25(5,6)15-34(20)22(35)14-32-12-17(3)29-10-19(32)13-33-11-16(2)18(4)24(33)36/h9,17,19,29H,7-8,10-15H2,1-6H3/t17-,19-/m1/s1
InChIKeyLHSFTLNXHSOQIR-IEBWSBKVSA-N
MW504.63 g/mol
LogP2.83
Rot. Bonds7

About 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

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 (PubChem CID 90126702) has the molecular formula C26H38F2N6O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID90126702
Molecular FormulaC26H38F2N6O2
Molecular Weight504.63 g/mol
Exact Mass504.30
IUPAC Name1-[[(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
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O
InChIInChI=1S/C26H38F2N6O2/c1-7-8-26(27,28)21-9-20-23(31-30-21)25(5,6)15-34(20)22(35)14-32-12-17(3)29-10-19(32)13-33-11-16(2)18(4)24(33)36/h9,17,19,29H,7-8,10-15H2,1-6H3/t17-,19-/m1/s1
InChIKeyLHSFTLNXHSOQIR-IEBWSBKVSA-N
XLogP2.83
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O.
What is the InChIKey of 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?
The InChIKey is LHSFTLNXHSOQIR-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H38F2N6O2/c1-7-8-26(27,28)21-9-20-23(31-30-21)25(5,6)15-34(20)22(35)14-32-12-17(3)29-10-19(32)13-33-11-16(2)18(4)24(33)36/h9,17,19,29H,7-8,10-15H2,1-6H3/t17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 504.63 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).