1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol

C17H13ClF4N6O2 — CID 164549154

IUPAC1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
SMILESCOc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C17H13ClF4N6O2/c1-27-11-7(5-8(30-2)9(18)10(11)19)12(28-4-3-23-6-28)13(27)15-24-16(26-25-15)14(29)17(20,21)22/h3-6,14,29H,1-2H3,(H,24,25,26)
InChIKeyYBLGJBVTHOIGRP-UHFFFAOYSA-N
MW444.78 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol

1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 164549154) has the molecular formula C17H13ClF4N6O2 and a molecular weight of 444.78 g/mol. Its IUPAC name is 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
PubChem CID164549154
Molecular FormulaC17H13ClF4N6O2
Molecular Weight444.78 g/mol
Exact Mass444.07
IUPAC Name1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
SMILESCOc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C17H13ClF4N6O2/c1-27-11-7(5-8(30-2)9(18)10(11)19)12(28-4-3-23-6-28)13(27)15-24-16(26-25-15)14(29)17(20,21)22/h3-6,14,29H,1-2H3,(H,24,25,26)
InChIKeyYBLGJBVTHOIGRP-UHFFFAOYSA-N
XLogP3.55
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol with MolForge

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Related Compounds

US20230391786, Example 152
CID 170795239
US20240051954, Example 24
CID 164549022
US20240051954, Example 22
CID 164549037
US20240051954, Example 28
CID 164549041
US20240051954, Example 26
CID 164549056
US20240051954, Example 21
CID 164549094
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol (CID 164549154) is 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol is COc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2c(F)c1Cl.
What is the InChIKey of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is YBLGJBVTHOIGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N6O2/c1-27-11-7(5-8(30-2)9(18)10(11)19)12(28-4-3-23-6-28)13(27)15-24-16(26-25-15)14(29)17(20,21)22/h3-6,14,29H,1-2H3,(H,24,25,26).
What are the key properties of 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 444.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-7-fluoro-3-imidazol-1-yl-5-methoxy-1-methylindol-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 164549154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).