2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

C29H32ClFN4O5 — CID 90160596

IUPAC2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2nc3nc(-c4ccc(C5=CCN(C(=O)CO)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C29H32ClFN4O5/c1-28(2,26(38)39)29(31)11-7-20(8-12-29)40-27-32-22-15-21(30)24(33-25(22)34-27)19-5-3-17(4-6-19)18-9-13-35(14-10-18)23(37)16-36/h3-6,9,15,20,36H,7-8,10-14,16H2,1-2H3,(H,38,39)(H,32,33,34)
InChIKeyMURUPAAFOIKMKX-UHFFFAOYSA-N
MW571.05 g/mol
LogP5.03
Rot. Bonds7

About 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid

2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (PubChem CID 90160596) has the molecular formula C29H32ClFN4O5 and a molecular weight of 571.05 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
PubChem CID90160596
Molecular FormulaC29H32ClFN4O5
Molecular Weight571.05 g/mol
Exact Mass570.20
IUPAC Name2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(F)CCC(Oc2nc3nc(-c4ccc(C5=CCN(C(=O)CO)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C29H32ClFN4O5/c1-28(2,26(38)39)29(31)11-7-20(8-12-29)40-27-32-22-15-21(30)24(33-25(22)34-27)19-5-3-17(4-6-19)18-9-13-35(14-10-18)23(37)16-36/h3-6,9,15,20,36H,7-8,10-14,16H2,1-2H3,(H,38,39)(H,32,33,34)
InChIKeyMURUPAAFOIKMKX-UHFFFAOYSA-N
XLogP5.03
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid (CID 90160596) is 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-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-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-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(C5=CCN(C(=O)CO)CC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
The InChIKey is MURUPAAFOIKMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O5/c1-28(2,26(38)39)29(31)11-7-20(8-12-29)40-27-32-22-15-21(30)24(33-25(22)34-27)19-5-3-17(4-6-19)18-9-13-35(14-10-18)23(37)16-36/h3-6,9,15,20,36H,7-8,10-14,16H2,1-2H3,(H,38,39)(H,32,33,34).
What are the key properties of 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid has a molecular weight of 571.05 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-[4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-1-fluorocyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 90160596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).