3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine

C21H13F9N6O2 — CID 142482647

IUPAC3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
SMILESCn1c(C(F)(F)F)nc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C21H13F9N6O2/c1-36-17-16(35-18(36)19(22,23)24)33-14(31-10-2-6-12(7-3-10)37-20(25,26)27)15(34-17)32-11-4-8-13(9-5-11)38-21(28,29)30/h2-9H,1H3,(H,31,33)(H,32,34)
InChIKeyGLDWWLKBONRKQE-UHFFFAOYSA-N
MW552.36 g/mol
LogP6.67
Rot. Bonds6

About 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine

3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine (PubChem CID 142482647) has the molecular formula C21H13F9N6O2 and a molecular weight of 552.36 g/mol. Its IUPAC name is 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
PubChem CID142482647
Molecular FormulaC21H13F9N6O2
Molecular Weight552.36 g/mol
Exact Mass552.10
IUPAC Name3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
SMILESCn1c(C(F)(F)F)nc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C21H13F9N6O2/c1-36-17-16(35-18(36)19(22,23)24)33-14(31-10-2-6-12(7-3-10)37-20(25,26)27)15(34-17)32-11-4-8-13(9-5-11)38-21(28,29)30/h2-9H,1H3,(H,31,33)(H,32,34)
InChIKeyGLDWWLKBONRKQE-UHFFFAOYSA-N
XLogP6.67
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.36
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(2-fluorophenyl)-5-N-(3-fluorophenyl)-3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 135387744
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
6-methoxy-2-N,3-N-bis[4-(trifluoromethoxy)phenyl]quinoxaline-2,3-diamine
CID 155541028
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
5-N-[4-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155542
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
5-bromo-2-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 79075532
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 59241608
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90542362
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195
3,8-dichloro-N-[4-(trifluoromethoxy)phenyl]quinoxalin-2-amine
CID 177312599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine?
The IUPAC name of 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine (CID 142482647) is 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine.
What is the SMILES notation for 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine?
The canonical SMILES for 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine is Cn1c(C(F)(F)F)nc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine?
The InChIKey is GLDWWLKBONRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N6O2/c1-36-17-16(35-18(36)19(22,23)24)33-14(31-10-2-6-12(7-3-10)37-20(25,26)27)15(34-17)32-11-4-8-13(9-5-11)38-21(28,29)30/h2-9H,1H3,(H,31,33)(H,32,34).
What are the key properties of 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine?
3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine has a molecular weight of 552.36 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine is sourced from PubChem (CID 142482647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).