4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C20H17F4N7O2 — CID 139365829

IUPAC4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3cc4cn[nH]c4cc3F)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17F4N7O2/c1-31-19(27-15-5-11-8-26-29-14(11)7-13(15)21)28-17(30-31)10-3-4-12(16(6-10)33-2)18(32)25-9-20(22,23)24/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyRQSUIUNAKKGHHV-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.54
Rot. Bonds6

About 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139365829) has the molecular formula C20H17F4N7O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID139365829
Molecular FormulaC20H17F4N7O2
Molecular Weight463.40 g/mol
Exact Mass463.14
IUPAC Name4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Nc3cc4cn[nH]c4cc3F)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17F4N7O2/c1-31-19(27-15-5-11-8-26-29-14(11)7-13(15)21)28-17(30-31)10-3-4-12(16(6-10)33-2)18(32)25-9-20(22,23)24/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyRQSUIUNAKKGHHV-UHFFFAOYSA-N
XLogP3.54
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 139365829) is 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Nc3cc4cn[nH]c4cc3F)n(C)n2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is RQSUIUNAKKGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N7O2/c1-31-19(27-15-5-11-8-26-29-14(11)7-13(15)21)28-17(30-31)10-3-4-12(16(6-10)33-2)18(32)25-9-20(22,23)24/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30).
What are the key properties of 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 463.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-fluoro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139365829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).