4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

C22H13F2N3O2 — CID 73295205

IUPAC4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESN#Cc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H13F2N3O2/c23-17-6-3-7-19-20(17)21(16-9-8-13(22(28)29)10-18(16)24)26-27(19)12-15-5-2-1-4-14(15)11-25/h1-10H,12H2,(H,28,29)
InChIKeyWJUMAGBJYHNHPM-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.60
Rot. Bonds4

About 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295205) has the molecular formula C22H13F2N3O2 and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295205
Molecular FormulaC22H13F2N3O2
Molecular Weight389.36 g/mol
Exact Mass389.10
IUPAC Name4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESN#Cc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H13F2N3O2/c23-17-6-3-7-19-20(17)21(16-9-8-13(22(28)29)10-18(16)24)26-27(19)12-15-5-2-1-4-14(15)11-25/h1-10H,12H2,(H,28,29)
InChIKeyWJUMAGBJYHNHPM-UHFFFAOYSA-N
XLogP4.60
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 73295205) is 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is N#Cc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21.
What is the InChIKey of 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is WJUMAGBJYHNHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O2/c23-17-6-3-7-19-20(17)21(16-9-8-13(22(28)29)10-18(16)24)26-27(19)12-15-5-2-1-4-14(15)11-25/h1-10H,12H2,(H,28,29).
What are the key properties of 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 389.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).