5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine

C19H12F5N3O2 — CID 71105457

IUPAC5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine
SMILESCc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
InChIInChI=1S/C19H12F5N3O2/c1-9-2-16-17(29-19(23,24)28-16)5-11(9)15-7-27-18(8-25-15)26-6-12-13(21)3-10(20)4-14(12)22/h2-5,7-8H,6H2,1H3,(H,26,27)
InChIKeyDBZZSOMQAHKBJT-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.80
Rot. Bonds4

About 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine

5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine (PubChem CID 71105457) has the molecular formula C19H12F5N3O2 and a molecular weight of 409.31 g/mol. Its IUPAC name is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine
PubChem CID71105457
Molecular FormulaC19H12F5N3O2
Molecular Weight409.31 g/mol
Exact Mass409.08
IUPAC Name5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine
SMILESCc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
InChIInChI=1S/C19H12F5N3O2/c1-9-2-16-17(29-19(23,24)28-16)5-11(9)15-7-27-18(8-25-15)26-6-12-13(21)3-10(20)4-14(12)22/h2-5,7-8H,6H2,1H3,(H,26,27)
InChIKeyDBZZSOMQAHKBJT-UHFFFAOYSA-N
XLogP4.80
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Zegocractin
CID 122507647
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-methoxy-phenyl)-imidazo[1,2-a]pyridin-3-yl]-amine
CID 3205757
N-benzyl-8,9-dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-3-amine
CID 171129
8-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-8-(3-(2-fluoropyridin-3-yl)phenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 44478660
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
CID 53324509
3-(1,3-Benzodioxol-5-yl)-6-(2-methylphenyl)imidazo[1,2-a]pyrazine
CID 117770440
4-[6-[1-(3-Fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol
CID 135401124
2-Methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol
CID 135474397
2-methoxy-4-[6-[[(1S)-1-phenylbutyl]amino]pyrazin-2-yl]phenol
CID 135966008
2-Methoxy-4-[6-[1-(3-methoxyphenyl)butylamino]pyrazin-2-yl]phenol
CID 136123485

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine?
The IUPAC name of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine (CID 71105457) is 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine.
What is the SMILES notation for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine?
The canonical SMILES for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine is Cc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine?
The InChIKey is DBZZSOMQAHKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O2/c1-9-2-16-17(29-19(23,24)28-16)5-11(9)15-7-27-18(8-25-15)26-6-12-13(21)3-10(20)4-14(12)22/h2-5,7-8H,6H2,1H3,(H,26,27).
What are the key properties of 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine?
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine has a molecular weight of 409.31 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 71105457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).