2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

C26H30ClFN4O4 — CID 90160406

IUPAC2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClFN4O4/c1-25(2,23(33)34)26(28)9-7-18(8-10-26)36-24-29-20-15-19(27)21(30-22(20)31-24)16-3-5-17(6-4-16)32-11-13-35-14-12-32/h3-6,15,18H,7-14H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyXTRWDPNGXQBMLO-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.26
Rot. Bonds6

About 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (PubChem CID 90160406) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
PubChem CID90160406
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C26H30ClFN4O4/c1-25(2,23(33)34)26(28)9-7-18(8-10-26)36-24-29-20-15-19(27)21(30-22(20)31-24)16-3-5-17(6-4-16)32-11-13-35-14-12-32/h3-6,15,18H,7-14H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyXTRWDPNGXQBMLO-UHFFFAOYSA-N
XLogP5.26
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (CID 90160406) is 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(F)CCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The InChIKey is XTRWDPNGXQBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c1-25(2,23(33)34)26(28)9-7-18(8-10-26)36-24-29-20-15-19(27)21(30-22(20)31-24)16-3-5-17(6-4-16)32-11-13-35-14-12-32/h3-6,15,18H,7-14H2,1-2H3,(H,33,34)(H,29,30,31).
What are the key properties of 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid has a molecular weight of 517.00 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 90160406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).