4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

C25H21FN4O3 — CID 86293205

IUPAC4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H21FN4O3/c26-18-3-1-2-15(10-18)14-33-23-13-27-12-22(29-23)19-8-9-28-24-20(19)11-21(30-24)16-4-6-17(7-5-16)25(31)32/h1-4,8-13,17H,5-7,14H2,(H,28,30)(H,31,32)
InChIKeyHDNILSJMYKBYMH-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.01
Rot. Bonds6

About 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 86293205) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID86293205
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H21FN4O3/c26-18-3-1-2-15(10-18)14-33-23-13-27-12-22(29-23)19-8-9-28-24-20(19)11-21(30-24)16-4-6-17(7-5-16)25(31)32/h1-4,8-13,17H,5-7,14H2,(H,28,30)(H,31,32)
InChIKeyHDNILSJMYKBYMH-UHFFFAOYSA-N
XLogP5.01
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 86293205) is 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HDNILSJMYKBYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-18-3-1-2-15(10-18)14-33-23-13-27-12-22(29-23)19-8-9-28-24-20(19)11-21(30-24)16-4-6-17(7-5-16)25(31)32/h1-4,8-13,17H,5-7,14H2,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 86293205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).