2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

C27H32FN3O4 — CID 118908951

IUPAC2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C27H32FN3O4/c1-27(2,26(32)33)18-5-9-20(10-6-18)35-24-16-23-22(29-24)15-21(28)25(30-23)17-3-7-19(8-4-17)31-11-13-34-14-12-31/h3-4,7-8,15-16,18,20,29H,5-6,9-14H2,1-2H3,(H,32,33)
InChIKeyJHCRCQSLYVZMSV-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.25
Rot. Bonds6

About 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid

2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (PubChem CID 118908951) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
PubChem CID118908951
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Name2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)CC1
InChIInChI=1S/C27H32FN3O4/c1-27(2,26(32)33)18-5-9-20(10-6-18)35-24-16-23-22(29-24)15-21(28)25(30-23)17-3-7-19(8-4-17)31-11-13-34-14-12-31/h3-4,7-8,15-16,18,20,29H,5-6,9-14H2,1-2H3,(H,32,33)
InChIKeyJHCRCQSLYVZMSV-UHFFFAOYSA-N
XLogP5.25
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid (CID 118908951) is 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC(Oc2cc3nc(-c4ccc(N5CCOCC5)cc4)c(F)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
The InChIKey is JHCRCQSLYVZMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-27(2,26(32)33)18-5-9-20(10-6-18)35-24-16-23-22(29-24)15-21(28)25(30-23)17-3-7-19(8-4-17)31-11-13-34-14-12-31/h3-4,7-8,15-16,18,20,29H,5-6,9-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid?
2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 481.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 118908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).