3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide

C25H20ClFN6O — CID 134522607

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1nncn1C
InChIInChI=1S/C25H20ClFN6O/c1-15(24-30-28-14-32(24)2)29-25(34)16-7-12-20-22(13-16)33(18-10-8-17(27)9-11-18)31-23(20)19-5-3-4-6-21(19)26/h3-15H,1-2H3,(H,29,34)
InChIKeyKDMJVZPFSCKJHJ-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.10
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide (PubChem CID 134522607) has the molecular formula C25H20ClFN6O and a molecular weight of 474.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide
PubChem CID134522607
Molecular FormulaC25H20ClFN6O
Molecular Weight474.93 g/mol
Exact Mass474.14
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1nncn1C
InChIInChI=1S/C25H20ClFN6O/c1-15(24-30-28-14-32(24)2)29-25(34)16-7-12-20-22(13-16)33(18-10-8-17(27)9-11-18)31-23(20)19-5-3-4-6-21(19)26/h3-15H,1-2H3,(H,29,34)
InChIKeyKDMJVZPFSCKJHJ-UHFFFAOYSA-N
XLogP5.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide (CID 134522607) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide is CC(NC(=O)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1)c1nncn1C.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide?
The InChIKey is KDMJVZPFSCKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O/c1-15(24-30-28-14-32(24)2)29-25(34)16-7-12-20-22(13-16)33(18-10-8-17(27)9-11-18)31-23(20)19-5-3-4-6-21(19)26/h3-15H,1-2H3,(H,29,34).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide has a molecular weight of 474.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]indazole-6-carboxamide is sourced from PubChem (CID 134522607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).