2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

C26H30ClN3O4 — CID 90275411

IUPAC2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2nc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClN3O4/c1-25(2,23(32)33)16-7-9-18(10-8-16)34-24-28-20-13-19(27)21(29-22(20)30-24)15-3-5-17(6-4-15)26(14-31)11-12-26/h3-6,13,16,18,31H,7-12,14H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyMIXJXVURQPWXJH-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 90275411) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
PubChem CID90275411
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2nc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClN3O4/c1-25(2,23(32)33)16-7-9-18(10-8-16)34-24-28-20-13-19(27)21(29-22(20)30-24)15-3-5-17(6-4-15)26(14-31)11-12-26/h3-6,13,16,18,31H,7-12,14H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyMIXJXVURQPWXJH-UHFFFAOYSA-N
XLogP5.35
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (CID 90275411) is 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(Oc2nc3nc(-c4ccc(C5(CO)CC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The InChIKey is MIXJXVURQPWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-25(2,23(32)33)16-7-9-18(10-8-16)34-24-28-20-13-19(27)21(29-22(20)30-24)15-3-5-17(6-4-15)26(14-31)11-12-26/h3-6,13,16,18,31H,7-12,14H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 484.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 90275411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).