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

C22H19F3N6O — CID 121378182

IUPACN-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CCC(F)(F)F)n4)cc23)c1
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)9-8-18-27-20(31-29-18)13-4-7-17-16(11-13)19(30-28-17)12-2-1-3-14(10-12)21(32)26-15-5-6-15/h1-4,7,10-11,15H,5-6,8-9H2,(H,26,32)(H,28,30)(H,27,29,31)
InChIKeyZWXDWFBZZRIITG-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.40
Rot. Bonds6

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

N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (PubChem CID 121378182) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
PubChem CID121378182
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC NameN-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide
SMILESO=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CCC(F)(F)F)n4)cc23)c1
InChIInChI=1S/C22H19F3N6O/c23-22(24,25)9-8-18-27-20(31-29-18)13-4-7-17-16(11-13)19(30-28-17)12-2-1-3-14(10-12)21(32)26-15-5-6-15/h1-4,7,10-11,15H,5-6,8-9H2,(H,26,32)(H,28,30)(H,27,29,31)
InChIKeyZWXDWFBZZRIITG-UHFFFAOYSA-N
XLogP4.40
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.40
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-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide (CID 121378182) is N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is O=C(NC1CC1)c1cccc(-c2n[nH]c3ccc(-c4n[nH]c(CCC(F)(F)F)n4)cc23)c1.
What is the InChIKey of N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
The InChIKey is ZWXDWFBZZRIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)9-8-18-27-20(31-29-18)13-4-7-17-16(11-13)19(30-28-17)12-2-1-3-14(10-12)21(32)26-15-5-6-15/h1-4,7,10-11,15H,5-6,8-9H2,(H,26,32)(H,28,30)(H,27,29,31).
What are the key properties of N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide?
N-cyclopropyl-3-[5-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide has a molecular weight of 440.43 g/mol, XLogP of 4.40, 6 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-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 121378182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).