4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide

C22H26N6O3 — CID 166835259

IUPAC4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CCC(C(=O)Nc3ccn4cnnc4c3)CC2)cc1
InChIInChI=1S/C22H26N6O3/c1-31-19-8-2-15(3-9-19)13-23-22(30)26-17-6-4-16(5-7-17)21(29)25-18-10-11-28-14-24-27-20(28)12-18/h2-3,8-12,14,16-17H,4-7,13H2,1H3,(H,25,29)(H2,23,26,30)
InChIKeyZPZYMZQPHHAFLL-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.73
Rot. Bonds6

About 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide

4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide (PubChem CID 166835259) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide
PubChem CID166835259
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CCC(C(=O)Nc3ccn4cnnc4c3)CC2)cc1
InChIInChI=1S/C22H26N6O3/c1-31-19-8-2-15(3-9-19)13-23-22(30)26-17-6-4-16(5-7-17)21(29)25-18-10-11-28-14-24-27-20(28)12-18/h2-3,8-12,14,16-17H,4-7,13H2,1H3,(H,25,29)(H2,23,26,30)
InChIKeyZPZYMZQPHHAFLL-UHFFFAOYSA-N
XLogP2.73
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)cyclohexane-1-carboxamide
CID 166835227
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109148585
N-[3-[[(4-methoxyphenyl)carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30940006
N-[3-[[2-(4-methoxyphenyl)ethylcarbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 25466004
2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide
CID 53146004
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041743
2-[4-[(4-methoxyphenyl)methylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 34700282
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
1-[(4-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 166834877
1-[(4-methoxyphenyl)methyl]-3-(3-methylcyclohexyl)urea
CID 47172067

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide (CID 166835259) is 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide is COc1ccc(CNC(=O)NC2CCC(C(=O)Nc3ccn4cnnc4c3)CC2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide?
The InChIKey is ZPZYMZQPHHAFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-31-19-8-2-15(3-9-19)13-23-22(30)26-17-6-4-16(5-7-17)21(29)25-18-10-11-28-14-24-27-20(28)12-18/h2-3,8-12,14,16-17H,4-7,13H2,1H3,(H,25,29)(H2,23,26,30).
What are the key properties of 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide?
4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylcarbamoylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166835259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).