2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid

C28H28FN3O3 — CID 123955724

IUPAC2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc2[nH]c(-c3c(C)cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1
InChIInChI=1S/C28H28FN3O3/c1-16-13-21(15-22(29)26(16)28-30-23-11-12-24(35-2)31-27(23)32-28)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-25(33)34/h7-13,15,17-18H,3-6,14H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyDMXIVJPDBGHPQZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.50
Rot. Bonds6

About 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 123955724) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid
PubChem CID123955724
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc2[nH]c(-c3c(C)cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1
InChIInChI=1S/C28H28FN3O3/c1-16-13-21(15-22(29)26(16)28-30-23-11-12-24(35-2)31-27(23)32-28)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-25(33)34/h7-13,15,17-18H,3-6,14H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyDMXIVJPDBGHPQZ-UHFFFAOYSA-N
XLogP6.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid (CID 123955724) is 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid is COc1ccc2[nH]c(-c3c(C)cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3F)nc2n1.
What is the InChIKey of 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is DMXIVJPDBGHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-16-13-21(15-22(29)26(16)28-30-23-11-12-24(35-2)31-27(23)32-28)20-9-7-19(8-10-20)18-5-3-17(4-6-18)14-25(33)34/h7-13,15,17-18H,3-6,14H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 473.55 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-fluoro-4-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-5-methylphenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123955724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).