6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine

C25H14Br2ClF6N7 — CID 161484346

IUPAC6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine
SMILESBrc1ccc2c(c1)CN=C2.FC(F)(F)c1ccnc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C12H6BrF3N4.C8H6BrN.C5H2ClF3N2/c13-8-2-1-7-6-18-20(9(7)5-8)11-17-4-3-10(19-11)12(14,15)16;9-8-2-1-6-4-10-5-7(6)3-8;6-4-10-2-1-3(11-4)5(7,8)9/h1-6H;1-4H,5H2;1-2H
InChIKeyWETXKWAFWXRQET-UHFFFAOYSA-N
MW721.68 g/mol
LogP8.13
Rot. Bonds1

About 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine

6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine (PubChem CID 161484346) has the molecular formula C25H14Br2ClF6N7 and a molecular weight of 721.68 g/mol. Its IUPAC name is 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine
PubChem CID161484346
Molecular FormulaC25H14Br2ClF6N7
Molecular Weight721.68 g/mol
Exact Mass718.93
IUPAC Name6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine
SMILESBrc1ccc2c(c1)CN=C2.FC(F)(F)c1ccnc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C12H6BrF3N4.C8H6BrN.C5H2ClF3N2/c13-8-2-1-7-6-18-20(9(7)5-8)11-17-4-3-10(19-11)12(14,15)16;9-8-2-1-6-4-10-5-7(6)3-8;6-4-10-2-1-3(11-4)5(7,8)9/h1-6H;1-4H,5H2;1-2H
InChIKeyWETXKWAFWXRQET-UHFFFAOYSA-N
XLogP8.13
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.68
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 34
CID 6539376
2-Bromo-9-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]carbazole
CID 172444616
8-Bromo-3-(3,3-dimethylindol-2-yl)pyrimido[1,2-b]indazole
CID 172445697
5-(4-Bromo-phenyl)-3-pyridin-4-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine
CID 11304674
5-(4-Bromo-phenyl)-3-(2-methyl-pyridin-4-yl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine
CID 11464647
5-[(4-Bromo-2-methylphenyl)methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 57858025
4-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-5-fluoro-N-(3-fluorophenyl)-2-pyrimidinamine
CID 59513693
2-(3-Bromophenyl)-3-(2-chloro-5-fluoro-4-pyrimidinyl)pyrazolo[1,5-a]pyridine
CID 59513820
4-[2-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(3-fluorophenyl)-2-pyrimidinamine
CID 59513856
4-[2-(3-Bromophenyl)pyrazolo[1,5-a]pyridin-3-yl]-5-fluoro-N-(3-fluorophenyl)-2-pyrimidinamine
CID 59513889
4-[6-bromo-3-(2-fluoropropan-2-yl)-1H-indazol-1-yl]pyrimidin-2-amine
CID 68181728
4-[6-bromo-3-(fluoromethyl)-1H-indazol-1-yl]pyrimidin-2-amine
CID 68181878

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine (CID 161484346) is 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine is Brc1ccc2c(c1)CN=C2.FC(F)(F)c1ccnc(-n2ncc3ccc(Br)cc32)n1.FC(F)(F)c1ccnc(Cl)n1.
What is the InChIKey of 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine?
The InChIKey is WETXKWAFWXRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N4.C8H6BrN.C5H2ClF3N2/c13-8-2-1-7-6-18-20(9(7)5-8)11-17-4-3-10(19-11)12(14,15)16;9-8-2-1-6-4-10-5-7(6)3-8;6-4-10-2-1-3(11-4)5(7,8)9/h1-6H;1-4H,5H2;1-2H.
What are the key properties of 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine?
6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine has a molecular weight of 721.68 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-isoindole;6-bromo-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazole;2-chloro-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 161484346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).