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

C26H16BrF6N3S — CID 87239189

IUPACN-[(4-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(NCc3cc(Br)cs3)c2)c(F)c1
InChIInChI=1S/C26H16BrF6N3S/c27-15-8-18(37-13-15)11-34-17-4-1-3-14(7-17)25-19-5-2-6-21(26(31,32)33)24(19)35-36(25)12-20-22(29)9-16(28)10-23(20)30/h1-10,13,34H,11-12H2
InChIKeyNDDTVCRZAOFJCE-UHFFFAOYSA-N
MW596.39 g/mol
LogP8.62
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239189) has the molecular formula C26H16BrF6N3S and a molecular weight of 596.39 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239189
Molecular FormulaC26H16BrF6N3S
Molecular Weight596.39 g/mol
Exact Mass595.02
IUPAC NameN-[(4-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(NCc3cc(Br)cs3)c2)c(F)c1
InChIInChI=1S/C26H16BrF6N3S/c27-15-8-18(37-13-15)11-34-17-4-1-3-14(7-17)25-19-5-2-6-21(26(31,32)33)24(19)35-36(25)12-20-22(29)9-16(28)10-23(20)30/h1-10,13,34H,11-12H2
InChIKeyNDDTVCRZAOFJCE-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-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239189) is N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-[(4-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(NCc3cc(Br)cs3)c2)c(F)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is NDDTVCRZAOFJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrF6N3S/c27-15-8-18(37-13-15)11-34-17-4-1-3-14(7-17)25-19-5-2-6-21(26(31,32)33)24(19)35-36(25)12-20-22(29)9-16(28)10-23(20)30/h1-10,13,34H,11-12H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-[(4-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-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).