4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

C26H27F2N3O3 — CID 90419627

IUPAC4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H27F2N3O3/c1-34-23-7-4-17(27)12-19(23)24-20-13-22(30-25(20)29-14-21(24)28)15-8-10-31(11-9-15)18-5-2-16(3-6-18)26(32)33/h4,7-8,12-14,16,18H,2-3,5-6,9-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyRYPUWZOEFAAXRB-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.25
Rot. Bonds5

About 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 90419627) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID90419627
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H27F2N3O3/c1-34-23-7-4-17(27)12-19(23)24-20-13-22(30-25(20)29-14-21(24)28)15-8-10-31(11-9-15)18-5-2-16(3-6-18)26(32)33/h4,7-8,12-14,16,18H,2-3,5-6,9-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyRYPUWZOEFAAXRB-UHFFFAOYSA-N
XLogP5.25
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (CID 90419627) is 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12.
What is the InChIKey of 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RYPUWZOEFAAXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-34-23-7-4-17(27)12-19(23)24-20-13-22(30-25(20)29-14-21(24)28)15-8-10-31(11-9-15)18-5-2-16(3-6-18)26(32)33/h4,7-8,12-14,16,18H,2-3,5-6,9-11H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90419627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).