4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

C26H29FN8O3 — CID 139510360

IUPAC4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C26H29FN8O3/c1-16-20(17(2)34(30-16)24-8-7-23-29-28-18(3)35(23)31-24)6-9-25(36)33-12-10-32(11-13-33)15-19-4-5-21(26(37)38)22(27)14-19/h4-5,7-8,14H,6,9-13,15H2,1-3H3,(H,37,38)
InChIKeyCEGRZQWHUFJLDM-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.35
Rot. Bonds7

About 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 139510360) has the molecular formula C26H29FN8O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID139510360
Molecular FormulaC26H29FN8O3
Molecular Weight520.57 g/mol
Exact Mass520.23
IUPAC Name4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C26H29FN8O3/c1-16-20(17(2)34(30-16)24-8-7-23-29-28-18(3)35(23)31-24)6-9-25(36)33-12-10-32(11-13-33)15-19-4-5-21(26(37)38)22(27)14-19/h4-5,7-8,14H,6,9-13,15H2,1-3H3,(H,37,38)
InChIKeyCEGRZQWHUFJLDM-UHFFFAOYSA-N
XLogP2.35
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 139510360) is 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is CEGRZQWHUFJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3/c1-16-20(17(2)34(30-16)24-8-7-23-29-28-18(3)35(23)31-24)6-9-25(36)33-12-10-32(11-13-33)15-19-4-5-21(26(37)38)22(27)14-19/h4-5,7-8,14H,6,9-13,15H2,1-3H3,(H,37,38).
What are the key properties of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid?
4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 520.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 139510360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).