2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

C21H23F3N6O4S — CID 139465722

IUPAC2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3ccn(C)n3)C2)n1
InChIInChI=1S/C21H23F3N6O4S/c1-12-3-4-14(20(32,11-31)21(22,23)24)7-15(12)16-8-26-19(25)18(27-16)13-9-30(10-13)35(33,34)17-5-6-29(2)28-17/h3-8,13,31-32H,9-11H2,1-2H3,(H2,25,26)
InChIKeyARLDFRNIBYDHMH-UHFFFAOYSA-N
MW512.51 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465722) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465722
Molecular FormulaC21H23F3N6O4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3ccn(C)n3)C2)n1
InChIInChI=1S/C21H23F3N6O4S/c1-12-3-4-14(20(32,11-31)21(22,23)24)7-15(12)16-8-26-19(25)18(27-16)13-9-30(10-13)35(33,34)17-5-6-29(2)28-17/h3-8,13,31-32H,9-11H2,1-2H3,(H2,25,26)
InChIKeyARLDFRNIBYDHMH-UHFFFAOYSA-N
XLogP1.30
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol with MolForge

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Related Compounds

US11046658, Example 107
CID 147233579
US11926616, Example 6
CID 139465726
2-(3-(5-Amino-6-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol, trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465734
US11926616, Example 5
CID 139465739
US11926616, Example 12
CID 139465760
US12365668, Example 14
CID 139465761
2-(3-(5-Amino-6-(1H-1,2,3-triazol-1-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol, trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(1H-1,2,3-triazol-1-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465782
US12365668, Example 15
CID 139465784
US11926616, Example 7
CID 139465801
US12365668, Example 7
CID 139465811
US11926616, Example 1a
CID 152732843
US11926616, Example 1b
CID 152732844

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465722) is 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C2CN(S(=O)(=O)c3ccn(C)n3)C2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is ARLDFRNIBYDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-12-3-4-14(20(32,11-31)21(22,23)24)7-15(12)16-8-26-19(25)18(27-16)13-9-30(10-13)35(33,34)17-5-6-29(2)28-17/h3-8,13,31-32H,9-11H2,1-2H3,(H2,25,26).
What are the key properties of 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 512.51 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[1-(1-methylpyrazol-3-yl)sulfonylazetidin-3-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).