N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide

C21H14ClF2N3O — CID 24955213

IUPACN-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide
SMILESO=C(Nc1nn(Cc2cccc(Cl)c2)c2ccc(F)cc12)c1cccc(F)c1
InChIInChI=1S/C21H14ClF2N3O/c22-15-5-1-3-13(9-15)12-27-19-8-7-17(24)11-18(19)20(26-27)25-21(28)14-4-2-6-16(23)10-14/h1-11H,12H2,(H,25,26,28)
InChIKeyVXRKVKHRJVMTDU-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.27
Rot. Bonds4

About N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide

N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide (PubChem CID 24955213) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide
PubChem CID24955213
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide
SMILESO=C(Nc1nn(Cc2cccc(Cl)c2)c2ccc(F)cc12)c1cccc(F)c1
InChIInChI=1S/C21H14ClF2N3O/c22-15-5-1-3-13(9-15)12-27-19-8-7-17(24)11-18(19)20(26-27)25-21(28)14-4-2-6-16(23)10-14/h1-11H,12H2,(H,25,26,28)
InChIKeyVXRKVKHRJVMTDU-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide (CID 24955213) is N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide is O=C(Nc1nn(Cc2cccc(Cl)c2)c2ccc(F)cc12)c1cccc(F)c1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide?
The InChIKey is VXRKVKHRJVMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c22-15-5-1-3-13(9-15)12-27-19-8-7-17(24)11-18(19)20(26-27)25-21(28)14-4-2-6-16(23)10-14/h1-11H,12H2,(H,25,26,28).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide?
N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide has a molecular weight of 397.81 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 24955213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).