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

C25H38F2N6O2 — CID 90126692

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]-4-methylpyrrolidin-2-one
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)CC1=O
InChIInChI=1S/C25H38F2N6O2/c1-6-7-25(26,27)20-9-19-23(30-29-20)24(4,5)15-33(19)22(35)14-31-12-17(3)28-10-18(31)13-32-11-16(2)8-21(32)34/h9,16-18,28H,6-8,10-15H2,1-5H3/t16?,17-,18-/m1/s1
InChIKeyDUDZLSZXCULKIL-UKKPGEIXSA-N
MW492.62 g/mol
LogP2.52
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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-one (PubChem CID 90126692) has the molecular formula C25H38F2N6O2 and a molecular weight of 492.62 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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-one
PubChem CID90126692
Molecular FormulaC25H38F2N6O2
Molecular Weight492.62 g/mol
Exact Mass492.30
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]-4-methylpyrrolidin-2-one
SMILESCCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)CC1=O
InChIInChI=1S/C25H38F2N6O2/c1-6-7-25(26,27)20-9-19-23(30-29-20)24(4,5)15-33(19)22(35)14-31-12-17(3)28-10-18(31)13-32-11-16(2)8-21(32)34/h9,16-18,28H,6-8,10-15H2,1-5H3/t16?,17-,18-/m1/s1
InChIKeyDUDZLSZXCULKIL-UKKPGEIXSA-N
XLogP2.52
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.52
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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-one (CID 90126692) 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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-one is CCCC(F)(F)c1cc2c(nn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)CC1=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]-4-methylpyrrolidin-2-one?
The InChIKey is DUDZLSZXCULKIL-UKKPGEIXSA-N. The full InChI is InChI=1S/C25H38F2N6O2/c1-6-7-25(26,27)20-9-19-23(30-29-20)24(4,5)15-33(19)22(35)14-31-12-17(3)28-10-18(31)13-32-11-16(2)8-21(32)34/h9,16-18,28H,6-8,10-15H2,1-5H3/t16?,17-,18-/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]-4-methylpyrrolidin-2-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]-4-methylpyrrolidin-2-one has a molecular weight of 492.62 g/mol, XLogP of 2.52, 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]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 90126692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).