2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C29H29N3O3 — CID 71661627

IUPAC2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccccc1NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H29N3O3/c1-19-4-2-3-5-25(19)31-29(35)26-18-32-17-24(14-15-27(32)30-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-28(33)34/h2-5,10-15,17-18,20-21H,6-9,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyNLUCDPHKIRNBFD-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.31
Rot. Bonds6

About 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71661627) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71661627
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccccc1NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1
InChIInChI=1S/C29H29N3O3/c1-19-4-2-3-5-25(19)31-29(35)26-18-32-17-24(14-15-27(32)30-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-28(33)34/h2-5,10-15,17-18,20-21H,6-9,16H2,1H3,(H,31,35)(H,33,34)
InChIKeyNLUCDPHKIRNBFD-UHFFFAOYSA-N
XLogP6.31
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71661627) is 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is Cc1ccccc1NC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc2n1.
What is the InChIKey of 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NLUCDPHKIRNBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-19-4-2-3-5-25(19)31-29(35)26-18-32-17-24(14-15-27(32)30-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-28(33)34/h2-5,10-15,17-18,20-21H,6-9,16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(2-methylphenyl)carbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71661627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).