4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C21H19F3N6O — CID 86718513

IUPAC4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C21H19F3N6O/c1-12-8-13(2-5-16(12)20(31)29-14-3-4-14)17-10-27-19-18(26-7-6-21(22,23)24)28-15(9-25)11-30(17)19/h2,5,8,10-11,14H,3-4,6-7H2,1H3,(H,26,28)(H,29,31)
InChIKeyUZESTMZBQKFZKK-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.83
Rot. Bonds6

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

4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 86718513) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID86718513
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C21H19F3N6O/c1-12-8-13(2-5-16(12)20(31)29-14-3-4-14)17-10-27-19-18(26-7-6-21(22,23)24)28-15(9-25)11-30(17)19/h2,5,8,10-11,14H,3-4,6-7H2,1H3,(H,26,28)(H,29,31)
InChIKeyUZESTMZBQKFZKK-UHFFFAOYSA-N
XLogP3.83
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 86718513) is 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is UZESTMZBQKFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-8-13(2-5-16(12)20(31)29-14-3-4-14)17-10-27-19-18(26-7-6-21(22,23)24)28-15(9-25)11-30(17)19/h2,5,8,10-11,14H,3-4,6-7H2,1H3,(H,26,28)(H,29,31).
What are the key properties of 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 428.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-cyano-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 86718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).