1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol

C16H13ClF3N7O2 — CID 164549041

IUPAC1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H13ClF3N7O2/c1-26-8-5-7(17)15(29-2)22-9(8)10(27-4-3-21-6-27)11(26)13-23-14(25-24-13)12(28)16(18,19)20/h3-6,12,28H,1-2H3,(H,23,24,25)
InChIKeyJQJWTOGXIOWLJX-UHFFFAOYSA-N
MW427.77 g/mol
LogP2.80
Rot. Bonds4

About 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol

1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 164549041) has the molecular formula C16H13ClF3N7O2 and a molecular weight of 427.77 g/mol. Its IUPAC name is 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
PubChem CID164549041
Molecular FormulaC16H13ClF3N7O2
Molecular Weight427.77 g/mol
Exact Mass427.08
IUPAC Name1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H13ClF3N7O2/c1-26-8-5-7(17)15(29-2)22-9(8)10(27-4-3-21-6-27)11(26)13-23-14(25-24-13)12(28)16(18,19)20/h3-6,12,28H,1-2H3,(H,23,24,25)
InChIKeyJQJWTOGXIOWLJX-UHFFFAOYSA-N
XLogP2.80
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol with MolForge

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Related Compounds

US20240051954, Example 33
CID 164549019
US20240051954, Example 24
CID 164549022
US20240051954, Example 30
CID 164549035
US20240051954, Example 22
CID 164549037
US20240051954, Example 26
CID 164549056
US20240051954, Example 46
CID 164549074
US20240051954, Example 27
CID 164549077
US20240051954, Example 45
CID 164549081
US20240051954, Example 21
CID 164549094
US20240051954, Example 31
CID 164549110
US12404261, Example 83a
CID 164549112
US12404261, Example 98
CID 164549154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol (CID 164549041) is 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol is COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(O)C(F)(F)F)n3)n(C)c2cc1Cl.
What is the InChIKey of 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is JQJWTOGXIOWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N7O2/c1-26-8-5-7(17)15(29-2)22-9(8)10(27-4-3-21-6-27)11(26)13-23-14(25-24-13)12(28)16(18,19)20/h3-6,12,28H,1-2H3,(H,23,24,25).
What are the key properties of 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol?
1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 427.77 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 164549041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).