2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

C35H30F3N7O3S — CID 164850932

IUPAC2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1(c2ccsc2)C2CCN(c3cnc4c(-c5ccnc(C(F)(F)F)c5)nn(C5CCCCO5)c4n3)CC21
InChIInChI=1S/C35H30F3N7O3S/c36-35(37,38)26-15-20(8-11-39-26)29-30-31(45(42-29)28-7-3-4-13-48-28)41-27(16-40-30)43-12-9-24-25(17-43)34(24,21-10-14-49-18-21)19-44-32(46)22-5-1-2-6-23(22)33(44)47/h1-2,5-6,8,10-11,14-16,18,24-25,28H,3-4,7,9,12-13,17,19H2
InChIKeyAJBPIMDWTSYSJY-UHFFFAOYSA-N
MW685.73 g/mol
LogP6.36
Rot. Bonds6

About 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione

2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (PubChem CID 164850932) has the molecular formula C35H30F3N7O3S and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
PubChem CID164850932
Molecular FormulaC35H30F3N7O3S
Molecular Weight685.73 g/mol
Exact Mass685.21
IUPAC Name2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1(c2ccsc2)C2CCN(c3cnc4c(-c5ccnc(C(F)(F)F)c5)nn(C5CCCCO5)c4n3)CC21
InChIInChI=1S/C35H30F3N7O3S/c36-35(37,38)26-15-20(8-11-39-26)29-30-31(45(42-29)28-7-3-4-13-48-28)41-27(16-40-30)43-12-9-24-25(17-43)34(24,21-10-14-49-18-21)19-44-32(46)22-5-1-2-6-23(22)33(44)47/h1-2,5-6,8,10-11,14-16,18,24-25,28H,3-4,7,9,12-13,17,19H2
InChIKeyAJBPIMDWTSYSJY-UHFFFAOYSA-N
XLogP6.36
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione (CID 164850932) is 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1(c2ccsc2)C2CCN(c3cnc4c(-c5ccnc(C(F)(F)F)c5)nn(C5CCCCO5)c4n3)CC21.
What is the InChIKey of 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
The InChIKey is AJBPIMDWTSYSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N7O3S/c36-35(37,38)26-15-20(8-11-39-26)29-30-31(45(42-29)28-7-3-4-13-48-28)41-27(16-40-30)43-12-9-24-25(17-43)34(24,21-10-14-49-18-21)19-44-32(46)22-5-1-2-6-23(22)33(44)47/h1-2,5-6,8,10-11,14-16,18,24-25,28H,3-4,7,9,12-13,17,19H2.
What are the key properties of 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione?
2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione has a molecular weight of 685.73 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(oxan-2-yl)-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-6-yl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptan-7-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 164850932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).