5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C21H20F3N5O3S — CID 146544891

IUPAC5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H20F3N5O3S/c1-10(11-3-4-11)28-8-13-5-12(6-15(33(2,31)32)17(13)20(28)30)14-7-26-19-18(25)27-16(9-29(14)19)21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)/t10-/m0/s1
InChIKeyUWZWWFZRWSGGQI-JTQLQIEISA-N
MW479.48 g/mol
LogP3.16
Rot. Bonds4

About 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146544891) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146544891
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C21H20F3N5O3S/c1-10(11-3-4-11)28-8-13-5-12(6-15(33(2,31)32)17(13)20(28)30)14-7-26-19-18(25)27-16(9-29(14)19)21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)/t10-/m0/s1
InChIKeyUWZWWFZRWSGGQI-JTQLQIEISA-N
XLogP3.16
TPSA110.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146544891) is 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4c(N)nc(C(F)(F)F)cn34)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is UWZWWFZRWSGGQI-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-10(11-3-4-11)28-8-13-5-12(6-15(33(2,31)32)17(13)20(28)30)14-7-26-19-18(25)27-16(9-29(14)19)21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)/t10-/m0/s1.
What are the key properties of 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 479.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).