2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C33H37N3O3 — CID 71696644

IUPAC2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc3n2)cc1
InChIInChI=1S/C33H37N3O3/c1-33(2,3)28-15-6-23(7-16-28)19-34-32(39)29-21-36-20-27(14-17-30(36)35-29)26-12-10-25(11-13-26)24-8-4-22(5-9-24)18-31(37)38/h6-7,10-17,20-22,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyRXNRIIDHPOHDTM-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.98
Rot. Bonds7

About 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696644) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696644
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc3n2)cc1
InChIInChI=1S/C33H37N3O3/c1-33(2,3)28-15-6-23(7-16-28)19-34-32(39)29-21-36-20-27(14-17-30(36)35-29)26-12-10-25(11-13-26)24-8-4-22(5-9-24)18-31(37)38/h6-7,10-17,20-22,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyRXNRIIDHPOHDTM-UHFFFAOYSA-N
XLogP6.98
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.98
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-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71696644) is 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is CC(C)(C)c1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc3n2)cc1.
What is the InChIKey of 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is RXNRIIDHPOHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-33(2,3)28-15-6-23(7-16-28)19-34-32(39)29-21-36-20-27(14-17-30(36)35-29)26-12-10-25(11-13-26)24-8-4-22(5-9-24)18-31(37)38/h6-7,10-17,20-22,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 523.68 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(4-tert-butylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).