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

C21H18F2N2O3 — CID 90412334

IUPAC4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C21H18F2N2O3/c1-28-18-7-6-13(22)8-14(18)19-15-9-17(25-20(15)24-10-16(19)23)11-2-4-12(5-3-11)21(26)27/h2,6-10,12H,3-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyPXXXFCKDYUCQQF-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.78
Rot. Bonds4

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

4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90412334) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90412334
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12
InChIInChI=1S/C21H18F2N2O3/c1-28-18-7-6-13(22)8-14(18)19-15-9-17(25-20(15)24-10-16(19)23)11-2-4-12(5-3-11)21(26)27/h2,6-10,12H,3-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyPXXXFCKDYUCQQF-UHFFFAOYSA-N
XLogP4.78
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 90412334) is 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12.
What is the InChIKey of 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PXXXFCKDYUCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-28-18-7-6-13(22)8-14(18)19-15-9-17(25-20(15)24-10-16(19)23)11-2-4-12(5-3-11)21(26)27/h2,6-10,12H,3-5H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90412334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).