[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid

C34H33ClN8O7S — CID 87602119

About [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid

[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid (PubChem CID 87602119) has the molecular formula C34H33ClN8O7S and a molecular weight of 733.21 g/mol. Its IUPAC name is [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid
• PubChem CID: 87602119
• Molecular Formula: C34H33ClN8O7S
• Molecular Weight: 733.21 g/mol
• Exact Mass: 732.19
• IUPAC Name: [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid
• SMILES: Cc1nn(S(=O)(=O)c2ccccc2)c2ncc(-c3cc(OC[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)c(NC(=O)O)nc3Cl)nc12
• InChI: InChI=1S/C34H33ClN8O7S/c1-19-28-31(43(42-19)51(47,48)22-10-6-5-7-11-22)37-17-26(39-28)24-15-27(30(40-29(24)35)41-32(44)45)49-18-21(38-33(46)50-34(2,3)4)14-20-16-36-25-13-9-8-12-23(20)25/h5-13,15-17,21,36H,14,18H2,1-4H3,(H,38,46)(H,40,41)(H,44,45)/t21-/m1/s1
• InChIKey: WNIGKOYKQMFYKG-OAQYLSRUSA-N
• XLogP: 6.17
• TPSA: 203.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.21
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid?

The IUPAC name of [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid (CID 87602119) is [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid.

What is the SMILES notation for [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid?

The canonical SMILES for [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid is Cc1nn(S(=O)(=O)c2ccccc2)c2ncc(-c3cc(OC[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)c(NC(=O)O)nc3Cl)nc12.

What is the InChIKey of [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid?

The InChIKey is WNIGKOYKQMFYKG-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H33ClN8O7S/c1-19-28-31(43(42-19)51(47,48)22-10-6-5-7-11-22)37-17-26(39-28)24-15-27(30(40-29(24)35)41-32(44)45)49-18-21(38-33(46)50-34(2,3)4)14-20-16-36-25-13-9-8-12-23(20)25/h5-13,15-17,21,36H,14,18H2,1-4H3,(H,38,46)(H,40,41)(H,44,45)/t21-/m1/s1.

What are the key properties of [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid?

[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid has a molecular weight of 733.21 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-chloro-3-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 87602119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).