tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate

C24H29F3N6O4S — CID 138581147

IUPACtert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4S/c1-14-7-8-16(38(35,36)32-9-5-6-15(12-32)30-22(34)37-23(2,3)4)10-17(14)18-11-29-21-20(28)31-19(13-33(18)21)24(25,26)27/h7-8,10-11,13,15H,5-6,9,12H2,1-4H3,(H2,28,31)(H,30,34)
InChIKeyRIKDUNZEWYIFDN-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate

tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate (PubChem CID 138581147) has the molecular formula C24H29F3N6O4S and a molecular weight of 554.60 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate
PubChem CID138581147
Molecular FormulaC24H29F3N6O4S
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4S/c1-14-7-8-16(38(35,36)32-9-5-6-15(12-32)30-22(34)37-23(2,3)4)10-17(14)18-11-29-21-20(28)31-19(13-33(18)21)24(25,26)27/h7-8,10-11,13,15H,5-6,9,12H2,1-4H3,(H2,28,31)(H,30,34)
InChIKeyRIKDUNZEWYIFDN-UHFFFAOYSA-N
XLogP3.98
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate (CID 138581147) is tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate is Cc1ccc(S(=O)(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.
What is the InChIKey of tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate?
The InChIKey is RIKDUNZEWYIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4S/c1-14-7-8-16(38(35,36)32-9-5-6-15(12-32)30-22(34)37-23(2,3)4)10-17(14)18-11-29-21-20(28)31-19(13-33(18)21)24(25,26)27/h7-8,10-11,13,15H,5-6,9,12H2,1-4H3,(H2,28,31)(H,30,34).
What are the key properties of tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate has a molecular weight of 554.60 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]carbamate is sourced from PubChem (CID 138581147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).