3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid

C19H17F5N8O2S — CID 53324537

IUPAC3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F2N8S.C2HF3O2/c1-10-6-27-13(11-3-21-22-4-11)5-20-16(27)15(23-10)24-14-2-12(25-28-14)7-26-8-17(18,19)9-26;3-2(4,5)1(6)7/h2-6H,7-9H2,1H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeyKLLCOGZYONXSNR-UHFFFAOYSA-N
MW516.46 g/mol
LogP3.71
Rot. Bonds5

About 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid

3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 53324537) has the molecular formula C19H17F5N8O2S and a molecular weight of 516.46 g/mol. Its IUPAC name is 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID53324537
Molecular FormulaC19H17F5N8O2S
Molecular Weight516.46 g/mol
Exact Mass516.11
IUPAC Name3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F2N8S.C2HF3O2/c1-10-6-27-13(11-3-21-22-4-11)5-20-16(27)15(23-10)24-14-2-12(25-28-14)7-26-8-17(18,19)9-26;3-2(4,5)1(6)7/h2-6H,7-9H2,1H3,(H,21,22)(H,23,24);(H,6,7)
InChIKeyKLLCOGZYONXSNR-UHFFFAOYSA-N
XLogP3.71
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid (CID 53324537) is 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid is Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KLLCOGZYONXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N8S.C2HF3O2/c1-10-6-27-13(11-3-21-22-4-11)5-20-16(27)15(23-10)24-14-2-12(25-28-14)7-26-8-17(18,19)9-26;3-2(4,5)1(6)7/h2-6H,7-9H2,1H3,(H,21,22)(H,23,24);(H,6,7).
What are the key properties of 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid?
3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 516.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoroazetidin-1-yl)methyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).