N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide

C20H19F2N7O — CID 53009119

IUPACN-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F2N7O/c1-11-15(5-9-20(30)23-17-10-14(21)4-6-16(17)22)12(2)28(26-11)19-8-7-18-25-24-13(3)29(18)27-19/h4,6-8,10H,5,9H2,1-3H3,(H,23,30)
InChIKeyPIGOUIUPYCEIPU-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.08
Rot. Bonds5

About N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide

N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide (PubChem CID 53009119) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide
PubChem CID53009119
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC NameN-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C20H19F2N7O/c1-11-15(5-9-20(30)23-17-10-14(21)4-6-16(17)22)12(2)28(26-11)19-8-7-18-25-24-13(3)29(18)27-19/h4,6-8,10H,5,9H2,1-3H3,(H,23,30)
InChIKeyPIGOUIUPYCEIPU-UHFFFAOYSA-N
XLogP3.08
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide?
The IUPAC name of N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide (CID 53009119) is N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide?
The InChIKey is PIGOUIUPYCEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-11-15(5-9-20(30)23-17-10-14(21)4-6-16(17)22)12(2)28(26-11)19-8-7-18-25-24-13(3)29(18)27-19/h4,6-8,10H,5,9H2,1-3H3,(H,23,30).
What are the key properties of N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide?
N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide has a molecular weight of 411.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 53009119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).