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

C27H34F2N6O2 — CID 90232344

IUPAC1-[[(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
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C27H34F2N6O2/c1-17-13-34(21(12-30-17)14-33-8-4-5-24(33)36)15-25(37)35-16-27(2,3)26-23(35)11-20(31-32-26)9-18-6-7-19(28)10-22(18)29/h6-7,10-11,17,21,30H,4-5,8-9,12-16H2,1-3H3/t17-,21-/m1/s1
InChIKeyBRKDEOLZDIWBAA-DYESRHJHSA-N
MW512.61 g/mol
LogP2.25
Rot. Bonds6

About 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

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 (PubChem CID 90232344) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID90232344
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name1-[[(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
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIInChI=1S/C27H34F2N6O2/c1-17-13-34(21(12-30-17)14-33-8-4-5-24(33)36)15-25(37)35-16-27(2,3)26-23(35)11-20(31-32-26)9-18-6-7-19(28)10-22(18)29/h6-7,10-11,17,21,30H,4-5,8-9,12-16H2,1-3H3/t17-,21-/m1/s1
InChIKeyBRKDEOLZDIWBAA-DYESRHJHSA-N
XLogP2.25
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1.
What is the InChIKey of 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?
The InChIKey is BRKDEOLZDIWBAA-DYESRHJHSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-17-13-34(21(12-30-17)14-33-8-4-5-24(33)36)15-25(37)35-16-27(2,3)26-23(35)11-20(31-32-26)9-18-6-7-19(28)10-22(18)29/h6-7,10-11,17,21,30H,4-5,8-9,12-16H2,1-3H3/t17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.61 g/mol, XLogP of 2.25, 6 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-[(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 is sourced from PubChem (CID 90232344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).