3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H33N7O3 — CID 155226474

IUPAC3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCc1cnnc(NCc2c(-c3ccc(OC4CCCC(C(=O)O)C4)c(C)n3)nnn2C)c1
InChIInChI=1S/C25H33N7O3/c1-4-5-7-17-12-23(29-27-14-17)26-15-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-18(13-19)25(33)34/h10-12,14,18-19H,4-9,13,15H2,1-3H3,(H,26,29)(H,33,34)
InChIKeyALXANQAHRKXZHS-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.95
Rot. Bonds10

About 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155226474) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155226474
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCc1cnnc(NCc2c(-c3ccc(OC4CCCC(C(=O)O)C4)c(C)n3)nnn2C)c1
InChIInChI=1S/C25H33N7O3/c1-4-5-7-17-12-23(29-27-14-17)26-15-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-18(13-19)25(33)34/h10-12,14,18-19H,4-9,13,15H2,1-3H3,(H,26,29)(H,33,34)
InChIKeyALXANQAHRKXZHS-UHFFFAOYSA-N
XLogP3.95
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159501528
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propyl-2-pyridinyl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 162105500
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678529
trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166679619
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159414207
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158524961
trans-(1S,3S)-3-[[6-[5-[[(4-butan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160539799
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172821830
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 152556323
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155226474) is 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCc1cnnc(NCc2c(-c3ccc(OC4CCCC(C(=O)O)C4)c(C)n3)nnn2C)c1.
What is the InChIKey of 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ALXANQAHRKXZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-4-5-7-17-12-23(29-27-14-17)26-15-21-24(30-31-32(21)3)20-10-11-22(16(2)28-20)35-19-9-6-8-18(13-19)25(33)34/h10-12,14,18-19H,4-9,13,15H2,1-3H3,(H,26,29)(H,33,34).
What are the key properties of 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.59 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-[[(5-butylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).