1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

C24H23F5N6O2 — CID 162778385

IUPAC1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESCn1nc(-n2cc(C(F)(F)F)cn2)cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c1=O
InChIInChI=1S/C24H23F5N6O2/c1-32-22(37)19(12-20(31-32)34-14-15(13-30-34)24(27,28)29)33-9-7-23(8-10-33)6-2-3-21(36)35(23)16-4-5-17(25)18(26)11-16/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyZEIORRYZODGAMT-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.82
Rot. Bonds3

About 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778385) has the molecular formula C24H23F5N6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778385
Molecular FormulaC24H23F5N6O2
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Name1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESCn1nc(-n2cc(C(F)(F)F)cn2)cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c1=O
InChIInChI=1S/C24H23F5N6O2/c1-32-22(37)19(12-20(31-32)34-14-15(13-30-34)24(27,28)29)33-9-7-23(8-10-33)6-2-3-21(36)35(23)16-4-5-17(25)18(26)11-16/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyZEIORRYZODGAMT-UHFFFAOYSA-N
XLogP3.82
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778385) is 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is Cn1nc(-n2cc(C(F)(F)F)cn2)cc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)c1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is ZEIORRYZODGAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N6O2/c1-32-22(37)19(12-20(31-32)34-14-15(13-30-34)24(27,28)29)33-9-7-23(8-10-33)6-2-3-21(36)35(23)16-4-5-17(25)18(26)11-16/h4-5,11-14H,2-3,6-10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 522.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-[2-methyl-3-oxo-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridazin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).