2-[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-trifluoroethoxy]ethanol

C18H17ClF3N7O3 — CID 164549022

IUPAC2-[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-trifluoroethoxy]ethanol
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OCCO)C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C18H17ClF3N7O3/c1-28-10-7-9(19)17(31-2)24-11(10)12(29-4-3-23-8-29)13(28)15-25-16(27-26-15)14(18(20,21)22)32-6-5-30/h3-4,7-8,14,30H,5-6H2,1-2H3,(H,25,26,27)
InChIKeyDDKDQYWSWUXZOX-UHFFFAOYSA-N
MW471.83 g/mol
LogP2.82
Rot. Bonds7

About 2-[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-trifluoroethoxy]ethanol

2-[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-trifluoroethoxy]ethanol (PubChem CID 164549022) has the molecular formula C18H17ClF3N7O3 and a molecular weight of 471.83 g/mol. Its IUPAC name is 2-[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-trifluoroethoxy]ethanol.

Molecular Properties

Compound Name2-[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-trifluoroethoxy]ethanol
PubChem CID164549022
Molecular FormulaC18H17ClF3N7O3
Molecular Weight471.83 g/mol
Exact Mass471.10
IUPAC Name2-[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-trifluoroethoxy]ethanol
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OCCO)C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C18H17ClF3N7O3/c1-28-10-7-9(19)17(31-2)24-11(10)12(29-4-3-23-8-29)13(28)15-25-16(27-26-15)14(18(20,21)22)32-6-5-30/h3-4,7-8,14,30H,5-6H2,1-2H3,(H,25,26,27)
InChIKeyDDKDQYWSWUXZOX-UHFFFAOYSA-N
XLogP2.82
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[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-trifluoroethoxy]ethanol with MolForge

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Related Compounds

US20240051954, Example 33
CID 164549019
US20240051954, Example 30
CID 164549035
US20240051954, Example 22
CID 164549037
US20240051954, Example 28
CID 164549041
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 2-[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-trifluoroethoxy]ethanol?
The IUPAC name of 2-[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-trifluoroethoxy]ethanol (CID 164549022) is 2-[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-trifluoroethoxy]ethanol.
What is the SMILES notation for 2-[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-trifluoroethoxy]ethanol?
The canonical SMILES for 2-[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-trifluoroethoxy]ethanol is COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OCCO)C(F)(F)F)n3)n(C)c2cc1Cl.
What is the InChIKey of 2-[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-trifluoroethoxy]ethanol?
The InChIKey is DDKDQYWSWUXZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N7O3/c1-28-10-7-9(19)17(31-2)24-11(10)12(29-4-3-23-8-29)13(28)15-25-16(27-26-15)14(18(20,21)22)32-6-5-30/h3-4,7-8,14,30H,5-6H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[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-trifluoroethoxy]ethanol?
2-[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-trifluoroethoxy]ethanol has a molecular weight of 471.83 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-trifluoroethoxy]ethanol is sourced from PubChem (CID 164549022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).