N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

C26H16BrF6N3S — CID 87239178

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3ccc(Br)s3)c2)c(F)c1
InChIInChI=1S/C26H16BrF6N3S/c27-23-8-7-17(37-23)12-34-16-4-1-3-14(9-16)25-18-5-2-6-20(26(31,32)33)24(18)35-36(25)13-19-21(29)10-15(28)11-22(19)30/h1-11,34H,12-13H2
InChIKeyYJJXGFYICBMQHF-UHFFFAOYSA-N
MW596.39 g/mol
LogP8.62
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239178) has the molecular formula C26H16BrF6N3S and a molecular weight of 596.39 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239178
Molecular FormulaC26H16BrF6N3S
Molecular Weight596.39 g/mol
Exact Mass595.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3ccc(Br)s3)c2)c(F)c1
InChIInChI=1S/C26H16BrF6N3S/c27-23-8-7-17(37-23)12-34-16-4-1-3-14(9-16)25-18-5-2-6-20(26(31,32)33)24(18)35-36(25)13-19-21(29)10-15(28)11-22(19)30/h1-11,34H,12-13H2
InChIKeyYJJXGFYICBMQHF-UHFFFAOYSA-N
XLogP8.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.39
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239178) is N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3ccc(Br)s3)c2)c(F)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is YJJXGFYICBMQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrF6N3S/c27-23-8-7-17(37-23)12-34-16-4-1-3-14(9-16)25-18-5-2-6-20(26(31,32)33)24(18)35-36(25)13-19-21(29)10-15(28)11-22(19)30/h1-11,34H,12-13H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline has a molecular weight of 596.39 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).