2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid

C27H30N4O2 — CID 66836825

IUPAC2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
SMILESCc1cc(C)c2[nH]c(-c3ccc(C4=CC=C(C5CCC(CC(=O)O)CC5)CC4)nc3)nc2n1
InChIInChI=1S/C27H30N4O2/c1-16-13-17(2)29-27-25(16)30-26(31-27)22-11-12-23(28-15-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-24(32)33/h7,9,11-13,15,18-19H,3-6,8,10,14H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyLUEMGWBHXQHAOI-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.02
Rot. Bonds5

About 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid

2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid (PubChem CID 66836825) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
PubChem CID66836825
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
SMILESCc1cc(C)c2[nH]c(-c3ccc(C4=CC=C(C5CCC(CC(=O)O)CC5)CC4)nc3)nc2n1
InChIInChI=1S/C27H30N4O2/c1-16-13-17(2)29-27-25(16)30-26(31-27)22-11-12-23(28-15-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-24(32)33/h7,9,11-13,15,18-19H,3-6,8,10,14H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyLUEMGWBHXQHAOI-UHFFFAOYSA-N
XLogP6.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid (CID 66836825) is 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid is Cc1cc(C)c2[nH]c(-c3ccc(C4=CC=C(C5CCC(CC(=O)O)CC5)CC4)nc3)nc2n1.
What is the InChIKey of 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?
The InChIKey is LUEMGWBHXQHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-16-13-17(2)29-27-25(16)30-26(31-27)22-11-12-23(28-15-22)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-24(32)33/h7,9,11-13,15,18-19H,3-6,8,10,14H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?
2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid has a molecular weight of 442.56 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 66836825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).