N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C20H23F3N8S — CID 162558110

IUPACN-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(CC4=CC(C(F)(F)F)CC=C4N)n3)s2)n1
InChIInChI=1S/C20H23F3N8S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(20(21,22)23)4-5-16(14)24/h5-9,13,15H,4,10,24H2,1-3H3,(H,25,27,29)
InChIKeyUBYJJTOBEOOXFO-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.25
Rot. Bonds6

About N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 162558110) has the molecular formula C20H23F3N8S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID162558110
Molecular FormulaC20H23F3N8S
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC NameN-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(CC4=CC(C(F)(F)F)CC=C4N)n3)s2)n1
InChIInChI=1S/C20H23F3N8S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(20(21,22)23)4-5-16(14)24/h5-9,13,15H,4,10,24H2,1-3H3,(H,25,27,29)
InChIKeyUBYJJTOBEOOXFO-UHFFFAOYSA-N
XLogP4.25
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 162558110) is N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(CC4=CC(C(F)(F)F)CC=C4N)n3)s2)n1.
What is the InChIKey of N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UBYJJTOBEOOXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8S/c1-11-8-12(2)31(28-11)13(3)18-26-27-19(32-18)25-17-6-7-30(29-17)10-14-9-15(20(21,22)23)4-5-16(14)24/h5-9,13,15H,4,10,24H2,1-3H3,(H,25,27,29).
What are the key properties of N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 464.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-amino-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 162558110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).