4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid

C29H22FN3O3 — CID 146486299

IUPAC4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H22FN3O3/c30-22-6-8-23(9-7-22)33-27-15-21-17-31-32-26(21)16-25(27)24(28(33)19-11-13-36-14-12-19)10-3-18-1-4-20(5-2-18)29(34)35/h1-2,4-9,15-17,19H,11-14H2,(H,31,32)(H,34,35)
InChIKeyAMXCBOSKXWRYKK-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.64
Rot. Bonds3

About 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid

4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid (PubChem CID 146486299) has the molecular formula C29H22FN3O3 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
PubChem CID146486299
Molecular FormulaC29H22FN3O3
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H22FN3O3/c30-22-6-8-23(9-7-22)33-27-15-21-17-31-32-26(21)16-25(27)24(28(33)19-11-13-36-14-12-19)10-3-18-1-4-20(5-2-18)29(34)35/h1-2,4-9,15-17,19H,11-14H2,(H,31,32)(H,34,35)
InChIKeyAMXCBOSKXWRYKK-UHFFFAOYSA-N
XLogP5.64
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid (CID 146486299) is 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid?
The InChIKey is AMXCBOSKXWRYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3/c30-22-6-8-23(9-7-22)33-27-15-21-17-31-32-26(21)16-25(27)24(28(33)19-11-13-36-14-12-19)10-3-18-1-4-20(5-2-18)29(34)35/h1-2,4-9,15-17,19H,11-14H2,(H,31,32)(H,34,35).
What are the key properties of 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid?
4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid has a molecular weight of 479.51 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid is sourced from PubChem (CID 146486299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).