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

C19H15ClF3N7O2 — CID 139365838

IUPAC4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n[nH]2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H15ClF3N7O2/c1-32-14-6-9(2-3-10(14)17(31)24-8-19(21,22)23)16-27-18(30-29-16)26-13-5-4-12-11(15(13)20)7-25-28-12/h2-7H,8H2,1H3,(H,24,31)(H,25,28)(H2,26,27,29,30)
InChIKeyLVUAHNYOTXOHLC-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.05
Rot. Bonds6

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

4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365838) has the molecular formula C19H15ClF3N7O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID139365838
Molecular FormulaC19H15ClF3N7O2
Molecular Weight465.82 g/mol
Exact Mass465.09
IUPAC Name4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n[nH]2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H15ClF3N7O2/c1-32-14-6-9(2-3-10(14)17(31)24-8-19(21,22)23)16-27-18(30-29-16)26-13-5-4-12-11(15(13)20)7-25-28-12/h2-7H,8H2,1H3,(H,24,31)(H,25,28)(H2,26,27,29,30)
InChIKeyLVUAHNYOTXOHLC-UHFFFAOYSA-N
XLogP4.05
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139365838) is 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n[nH]2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is LVUAHNYOTXOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N7O2/c1-32-14-6-9(2-3-10(14)17(31)24-8-19(21,22)23)16-27-18(30-29-16)26-13-5-4-12-11(15(13)20)7-25-28-12/h2-7H,8H2,1H3,(H,24,31)(H,25,28)(H2,26,27,29,30).
What are the key properties of 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 465.82 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloro-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).