4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one

C41H36F6N8O3 — CID 159355680

IUPAC4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one
SMILESC#Cc1cn2c(-c3ccc(C(=O)CCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1.C#Cc1cn2c(-c3ccc(C(=O)O)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C22H21F3N4O.C19H15F3N4O2/c1-4-6-19(30)17-8-7-15(11-14(17)3)18-12-27-21-20(26-10-9-22(23,24)25)28-16(5-2)13-29(18)21;1-3-13-10-26-15(12-4-5-14(18(27)28)11(2)8-12)9-24-17(26)16(25-13)23-7-6-19(20,21)22/h2,7-8,11-13H,4,6,9-10H2,1,3H3,(H,26,28);1,4-5,8-10H,6-7H2,2H3,(H,23,25)(H,27,28)
InChIKeyLHWSZEHANQDTCS-UHFFFAOYSA-N
MW802.78 g/mol
LogP8.78
Rot. Bonds12

About 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one

4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one (PubChem CID 159355680) has the molecular formula C41H36F6N8O3 and a molecular weight of 802.78 g/mol. Its IUPAC name is 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one.

Molecular Properties

Compound Name4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one
PubChem CID159355680
Molecular FormulaC41H36F6N8O3
Molecular Weight802.78 g/mol
Exact Mass802.28
IUPAC Name4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one
SMILESC#Cc1cn2c(-c3ccc(C(=O)CCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1.C#Cc1cn2c(-c3ccc(C(=O)O)c(C)c3)cnc2c(NCCC(F)(F)F)n1
InChIInChI=1S/C22H21F3N4O.C19H15F3N4O2/c1-4-6-19(30)17-8-7-15(11-14(17)3)18-12-27-21-20(26-10-9-22(23,24)25)28-16(5-2)13-29(18)21;1-3-13-10-26-15(12-4-5-14(18(27)28)11(2)8-12)9-24-17(26)16(25-13)23-7-6-19(20,21)22/h2,7-8,11-13H,4,6,9-10H2,1,3H3,(H,26,28);1,4-5,8-10H,6-7H2,2H3,(H,23,25)(H,27,28)
InChIKeyLHWSZEHANQDTCS-UHFFFAOYSA-N
XLogP8.78
TPSA138.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.78
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one?
The IUPAC name of 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one (CID 159355680) is 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one.
What is the SMILES notation for 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one?
The canonical SMILES for 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one is C#Cc1cn2c(-c3ccc(C(=O)CCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1.C#Cc1cn2c(-c3ccc(C(=O)O)c(C)c3)cnc2c(NCCC(F)(F)F)n1.
What is the InChIKey of 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one?
The InChIKey is LHWSZEHANQDTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O.C19H15F3N4O2/c1-4-6-19(30)17-8-7-15(11-14(17)3)18-12-27-21-20(26-10-9-22(23,24)25)28-16(5-2)13-29(18)21;1-3-13-10-26-15(12-4-5-14(18(27)28)11(2)8-12)9-24-17(26)16(25-13)23-7-6-19(20,21)22/h2,7-8,11-13H,4,6,9-10H2,1,3H3,(H,26,28);1,4-5,8-10H,6-7H2,2H3,(H,23,25)(H,27,28).
What are the key properties of 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one?
4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one has a molecular weight of 802.78 g/mol, XLogP of 8.78, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzoic acid;1-[4-[6-ethynyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 159355680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).