2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C29H30N4O3 — CID 71696054

IUPAC2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccc(CNC(=O)c2nc3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cn3n2)cc1
InChIInChI=1S/C29H30N4O3/c1-19-2-4-21(5-3-19)17-30-29(36)28-31-26-15-14-25(18-33(26)32-28)24-12-10-23(11-13-24)22-8-6-20(7-9-22)16-27(34)35/h2-5,10-15,18,20,22H,6-9,16-17H2,1H3,(H,30,36)(H,34,35)
InChIKeyJKAKHXCSXDXFTQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.38
Rot. Bonds7

About 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696054) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696054
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccc(CNC(=O)c2nc3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cn3n2)cc1
InChIInChI=1S/C29H30N4O3/c1-19-2-4-21(5-3-19)17-30-29(36)28-31-26-15-14-25(18-33(26)32-28)24-12-10-23(11-13-24)22-8-6-20(7-9-22)16-27(34)35/h2-5,10-15,18,20,22H,6-9,16-17H2,1H3,(H,30,36)(H,34,35)
InChIKeyJKAKHXCSXDXFTQ-UHFFFAOYSA-N
XLogP5.38
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71696054) is 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is Cc1ccc(CNC(=O)c2nc3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cn3n2)cc1.
What is the InChIKey of 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is JKAKHXCSXDXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-2-4-21(5-3-19)17-30-29(36)28-31-26-15-14-25(18-33(26)32-28)24-12-10-23(11-13-24)22-8-6-20(7-9-22)16-27(34)35/h2-5,10-15,18,20,22H,6-9,16-17H2,1H3,(H,30,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).