7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline

C25H16F3N5O — CID 58624826

IUPAC7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline
SMILESCn1c(-c2n[nH]c3ccc(Oc4ccc5ccncc5c4)cc23)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H16F3N5O/c1-33-22-7-3-16(25(26,27)28)11-21(22)30-24(33)23-19-12-18(5-6-20(19)31-32-23)34-17-4-2-14-8-9-29-13-15(14)10-17/h2-13H,1H3,(H,31,32)
InChIKeyQATAHCCQLZMIKB-UHFFFAOYSA-N
MW459.43 g/mol
LogP6.48
Rot. Bonds3

About 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline

7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline (PubChem CID 58624826) has the molecular formula C25H16F3N5O and a molecular weight of 459.43 g/mol. Its IUPAC name is 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline.

Molecular Properties

Compound Name7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline
PubChem CID58624826
Molecular FormulaC25H16F3N5O
Molecular Weight459.43 g/mol
Exact Mass459.13
IUPAC Name7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline
SMILESCn1c(-c2n[nH]c3ccc(Oc4ccc5ccncc5c4)cc23)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H16F3N5O/c1-33-22-7-3-16(25(26,27)28)11-21(22)30-24(33)23-19-12-18(5-6-20(19)31-32-23)34-17-4-2-14-8-9-29-13-15(14)10-17/h2-13H,1H3,(H,31,32)
InChIKeyQATAHCCQLZMIKB-UHFFFAOYSA-N
XLogP6.48
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline?
The IUPAC name of 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline (CID 58624826) is 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline.
What is the SMILES notation for 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline?
The canonical SMILES for 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline is Cn1c(-c2n[nH]c3ccc(Oc4ccc5ccncc5c4)cc23)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline?
The InChIKey is QATAHCCQLZMIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O/c1-33-22-7-3-16(25(26,27)28)11-21(22)30-24(33)23-19-12-18(5-6-20(19)31-32-23)34-17-4-2-14-8-9-29-13-15(14)10-17/h2-13H,1H3,(H,31,32).
What are the key properties of 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline?
7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline has a molecular weight of 459.43 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline is sourced from PubChem (CID 58624826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).