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

C20H18F3N7O2 — CID 139365845

IUPAC2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n[nH]2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N7O2/c1-10-13-8-25-28-15(13)6-5-14(10)26-19-27-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)24-9-20(21,22)23/h3-8H,9H2,1-2H3,(H,24,31)(H,25,28)(H2,26,27,29,30)
InChIKeyOYCZRBCQTMQZIG-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.70
Rot. Bonds6

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

2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365845) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID139365845
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n[nH]2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N7O2/c1-10-13-8-25-28-15(13)6-5-14(10)26-19-27-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)24-9-20(21,22)23/h3-8H,9H2,1-2H3,(H,24,31)(H,25,28)(H2,26,27,29,30)
InChIKeyOYCZRBCQTMQZIG-UHFFFAOYSA-N
XLogP3.70
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 139365845) is 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n[nH]2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is OYCZRBCQTMQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-10-13-8-25-28-15(13)6-5-14(10)26-19-27-17(29-30-19)11-3-4-12(16(7-11)32-2)18(31)24-9-20(21,22)23/h3-8H,9H2,1-2H3,(H,24,31)(H,25,28)(H2,26,27,29,30).
What are the key properties of 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 445.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).