tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C27H34FN5O6S — CID 123539872

About tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 123539872) has the molecular formula C27H34FN5O6S and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 123539872
• Molecular Formula: C27H34FN5O6S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.22
• IUPAC Name: tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: C=Cc1cc(-c2nc(NC3CCOCC3NC(=O)OC(C)(C)C)c(F)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)sn1
• InChI: InChI=1S/C27H34FN5O6S/c1-8-14-11-18(40-32-14)21-19-15(12-33(23(19)34)25(36)39-27(5,6)7)20(28)22(31-21)29-16-9-10-37-13-17(16)30-24(35)38-26(2,3)4/h8,11,16-17H,1,9-10,12-13H2,2-7H3,(H,29,31)(H,30,35)
• InChIKey: RENGEFRZQCNYID-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 123539872) is tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is C=Cc1cc(-c2nc(NC3CCOCC3NC(=O)OC(C)(C)C)c(F)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)sn1.

What is the InChIKey of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is RENGEFRZQCNYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O6S/c1-8-14-11-18(40-32-14)21-19-15(12-33(23(19)34)25(36)39-27(5,6)7)20(28)22(31-21)29-16-9-10-37-13-17(16)30-24(35)38-26(2,3)4/h8,11,16-17H,1,9-10,12-13H2,2-7H3,(H,29,31)(H,30,35).

What are the key properties of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 123539872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).