N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

C21H22F3N5OS — CID 57382081

IUPACN-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C21H22F3N5OS/c1-12-9-13(3-6-15(12)20(30)27-14-4-5-14)16-10-26-19-18(25-8-7-21(22,23)24)28-17(31-2)11-29(16)19/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyZPCWWFOIIXFBJY-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.68
Rot. Bonds7

About N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 57382081) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID57382081
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC NameN-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C21H22F3N5OS/c1-12-9-13(3-6-15(12)20(30)27-14-4-5-14)16-10-26-19-18(25-8-7-21(22,23)24)28-17(31-2)11-29(16)19/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyZPCWWFOIIXFBJY-UHFFFAOYSA-N
XLogP4.68
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 57382081) is N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is CSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is ZPCWWFOIIXFBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-12-9-13(3-6-15(12)20(30)27-14-4-5-14)16-10-26-19-18(25-8-7-21(22,23)24)28-17(31-2)11-29(16)19/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,25,28)(H,27,30).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 449.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-methylsulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 57382081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).