4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

C20H16F2N2O2 — CID 90420865

IUPAC4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(18(16)22)13-8-9-23-19-15(13)10-17(24-19)11-4-6-12(7-5-11)20(25)26/h1-4,8-10,12H,5-7H2,(H,23,24)(H,25,26)
InChIKeyXYTHKIJIFRRVBF-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.78
Rot. Bonds3

About 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90420865) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90420865
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(18(16)22)13-8-9-23-19-15(13)10-17(24-19)11-4-6-12(7-5-11)20(25)26/h1-4,8-10,12H,5-7H2,(H,23,24)(H,25,26)
InChIKeyXYTHKIJIFRRVBF-UHFFFAOYSA-N
XLogP4.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 90420865) is 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XYTHKIJIFRRVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-16-3-1-2-14(18(16)22)13-8-9-23-19-15(13)10-17(24-19)11-4-6-12(7-5-11)20(25)26/h1-4,8-10,12H,5-7H2,(H,23,24)(H,25,26).
What are the key properties of 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90420865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).