2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine

C25H23F2N7O — CID 86268711

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3cc(Nc4ncnn4CC)ccn3)c3ccccc32)c(F)c1
InChIInChI=1S/C25H23F2N7O/c1-3-33-25(29-15-30-33)31-16-9-10-28-22(11-16)24-18-7-5-6-8-23(18)34(32-24)14-19-20(26)12-17(35-4-2)13-21(19)27/h5-13,15H,3-4,14H2,1-2H3,(H,28,29,30,31)
InChIKeyCBKRLUJQMJAEOA-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.18
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine (PubChem CID 86268711) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine
PubChem CID86268711
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3cc(Nc4ncnn4CC)ccn3)c3ccccc32)c(F)c1
InChIInChI=1S/C25H23F2N7O/c1-3-33-25(29-15-30-33)31-16-9-10-28-22(11-16)24-18-7-5-6-8-23(18)34(32-24)14-19-20(26)12-17(35-4-2)13-21(19)27/h5-13,15H,3-4,14H2,1-2H3,(H,28,29,30,31)
InChIKeyCBKRLUJQMJAEOA-UHFFFAOYSA-N
XLogP5.18
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine (CID 86268711) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine is CCOc1cc(F)c(Cn2nc(-c3cc(Nc4ncnn4CC)ccn3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine?
The InChIKey is CBKRLUJQMJAEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-3-33-25(29-15-30-33)31-16-9-10-28-22(11-16)24-18-7-5-6-8-23(18)34(32-24)14-19-20(26)12-17(35-4-2)13-21(19)27/h5-13,15H,3-4,14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine has a molecular weight of 475.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-ethyl-1,2,4-triazol-3-yl)pyridin-4-amine is sourced from PubChem (CID 86268711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).