5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine

C26H14F5N5O — CID 70326384

IUPAC5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(-c6ccccn6)cc5F)c(F)c43)cc12
InChIInChI=1S/C26H14F5N5O/c27-19-11-13(20-3-1-2-10-33-20)4-6-15(19)16-7-8-17-23(22(16)28)36(34-24(17)26(29,30)31)14-5-9-21-18(12-14)25(32)35-37-21/h1-12H,(H2,32,35)
InChIKeyTZBUSLKSAKUJHC-UHFFFAOYSA-N
MW507.42 g/mol
LogP6.77
Rot. Bonds3

About 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine

5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine (PubChem CID 70326384) has the molecular formula C26H14F5N5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
PubChem CID70326384
Molecular FormulaC26H14F5N5O
Molecular Weight507.42 g/mol
Exact Mass507.11
IUPAC Name5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(-c6ccccn6)cc5F)c(F)c43)cc12
InChIInChI=1S/C26H14F5N5O/c27-19-11-13(20-3-1-2-10-33-20)4-6-15(19)16-7-8-17-23(22(16)28)36(34-24(17)26(29,30)31)14-5-9-21-18(12-14)25(32)35-37-21/h1-12H,(H2,32,35)
InChIKeyTZBUSLKSAKUJHC-UHFFFAOYSA-N
XLogP6.77
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine (CID 70326384) is 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine is Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(-c6ccccn6)cc5F)c(F)c43)cc12.
What is the InChIKey of 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The InChIKey is TZBUSLKSAKUJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F5N5O/c27-19-11-13(20-3-1-2-10-33-20)4-6-15(19)16-7-8-17-23(22(16)28)36(34-24(17)26(29,30)31)14-5-9-21-18(12-14)25(32)35-37-21/h1-12H,(H2,32,35).
What are the key properties of 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine has a molecular weight of 507.42 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 70326384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).