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

C26H28FN3O3 — CID 90412403

IUPAC4-[4-[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-c1ccnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H28FN3O3/c1-33-24-7-4-18(27)14-21(24)20-8-11-28-25-22(20)15-23(29-25)16-9-12-30(13-10-16)19-5-2-17(3-6-19)26(31)32/h4,7-9,11,14-15,17,19H,2-3,5-6,10,12-13H2,1H3,(H,28,29)(H,31,32)
InChIKeyJQQQJMZBOAYKKR-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.11
Rot. Bonds5

About 4-[4-[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-[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 90412403) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[4-[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-[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 CID90412403
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name4-[4-[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-c1ccnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H28FN3O3/c1-33-24-7-4-18(27)14-21(24)20-8-11-28-25-22(20)15-23(29-25)16-9-12-30(13-10-16)19-5-2-17(3-6-19)26(31)32/h4,7-9,11,14-15,17,19H,2-3,5-6,10,12-13H2,1H3,(H,28,29)(H,31,32)
InChIKeyJQQQJMZBOAYKKR-UHFFFAOYSA-N
XLogP5.11
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[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-[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-[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 90412403) is 4-[4-[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-[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-[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-c1ccnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12.
What is the InChIKey of 4-[4-[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 JQQQJMZBOAYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-33-24-7-4-18(27)14-21(24)20-8-11-28-25-22(20)15-23(29-25)16-9-12-30(13-10-16)19-5-2-17(3-6-19)26(31)32/h4,7-9,11,14-15,17,19H,2-3,5-6,10,12-13H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[4-[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-[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 449.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[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 90412403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).