N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide

C21H17F3N6O — CID 121378241

IUPACN-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CC(F)(F)F)n4)cc23)c1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)10-17-26-19(30-28-17)12-4-7-16-15(9-12)18(29-27-16)11-2-1-3-13(8-11)20(31)25-14-5-6-14/h1-4,7-9,14H,5-6,10H2,(H,25,31)(H,27,29)(H,26,28,30)
InChIKeyRCYYVFPRBPHRDM-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.01
Rot. Bonds5

About N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide

N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (PubChem CID 121378241) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
PubChem CID121378241
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC NameN-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CC(F)(F)F)n4)cc23)c1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)10-17-26-19(30-28-17)12-4-7-16-15(9-12)18(29-27-16)11-2-1-3-13(8-11)20(31)25-14-5-6-14/h1-4,7-9,14H,5-6,10H2,(H,25,31)(H,27,29)(H,26,28,30)
InChIKeyRCYYVFPRBPHRDM-UHFFFAOYSA-N
XLogP4.01
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (CID 121378241) is N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is O=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CC(F)(F)F)n4)cc23)c1.
What is the InChIKey of N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The InChIKey is RCYYVFPRBPHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-21(23,24)10-17-26-19(30-28-17)12-4-7-16-15(9-12)18(29-27-16)11-2-1-3-13(8-11)20(31)25-14-5-6-14/h1-4,7-9,14H,5-6,10H2,(H,25,31)(H,27,29)(H,26,28,30).
What are the key properties of N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide has a molecular weight of 426.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 121378241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).