[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

C30H25F9N6O2S — CID 87264859

IUPAC[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4cccc(C(F)(F)F)c4)s3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H24F6N6S.C2HF3O2/c1-16-23-13-19(8-9-24(23)38-37-16)25-39-40-26(41-25)36-15-22(12-17-4-2-6-20(10-17)27(29,30)31)35-14-18-5-3-7-21(11-18)28(32,33)34;3-2(4,5)1(6)7/h2-11,13,22,35H,12,14-15H2,1H3,(H,36,40)(H,37,38);(H,6,7)
InChIKeyUTUCZXVPKVSEGZ-UHFFFAOYSA-N
MW704.62 g/mol
LogP5.51
Rot. Bonds9

About [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate

[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 87264859) has the molecular formula C30H25F9N6O2S and a molecular weight of 704.62 g/mol. Its IUPAC name is [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
PubChem CID87264859
Molecular FormulaC30H25F9N6O2S
Molecular Weight704.62 g/mol
Exact Mass704.16
IUPAC Name[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4cccc(C(F)(F)F)c4)s3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H24F6N6S.C2HF3O2/c1-16-23-13-19(8-9-24(23)38-37-16)25-39-40-26(41-25)36-15-22(12-17-4-2-6-20(10-17)27(29,30)31)35-14-18-5-3-7-21(11-18)28(32,33)34;3-2(4,5)1(6)7/h2-11,13,22,35H,12,14-15H2,1H3,(H,36,40)(H,37,38);(H,6,7)
InChIKeyUTUCZXVPKVSEGZ-UHFFFAOYSA-N
XLogP5.51
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(4-hydroxyphenyl)methyl-[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium;2,2,2-trifluoroacetate
CID 87264966
2-N-heptyl-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171925589
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288
(2R)-3-(3-chlorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091527
3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091659
3-(2-fluorophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 67091846
(2S)-3-(4-tert-butylphenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 59694455
1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-naphthalen-1-ylpropane-1,2-diamine
CID 68704160
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylphenyl)propane-1,2-diamine
CID 67091493
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-5-phenylpentane-1,2-diamine
CID 59694482

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate (CID 87264859) is [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is Cc1[nH]nc2ccc(-c3nnc(NCC(Cc4cccc(C(F)(F)F)c4)[NH2+]Cc4cccc(C(F)(F)F)c4)s3)cc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is UTUCZXVPKVSEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6S.C2HF3O2/c1-16-23-13-19(8-9-24(23)38-37-16)25-39-40-26(41-25)36-15-22(12-17-4-2-6-20(10-17)27(29,30)31)35-14-18-5-3-7-21(11-18)28(32,33)34;3-2(4,5)1(6)7/h2-11,13,22,35H,12,14-15H2,1H3,(H,36,40)(H,37,38);(H,6,7).
What are the key properties of [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate?
[1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 704.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-[[3-(trifluoromethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).