tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

C39H44F3N7O6S — CID 175910876

About tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 175910876) has the molecular formula C39H44F3N7O6S and a molecular weight of 795.88 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 175910876
• Molecular Formula: C39H44F3N7O6S
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.30
• IUPAC Name: tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@@H]1[C@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H44F3N7O6S/c1-20-26(11-14-49(20)36(51)55-38(5,6)7)53-32-24-17-44-29(28(42)30(24)45-34(46-32)52-19-39-12-8-13-48(39)18-21(40)15-39)22-9-10-25(41)31-27(22)23(16-43)33(56-31)47-35(50)54-37(2,3)4/h9-10,17,20-21,26H,8,11-15,18-19H2,1-7H3,(H,47,50)/t20-,21-,26-,39+/m1/s1
• InChIKey: HKYJQIHJFRXZAI-PFNLUWANSA-N
• XLogP: 8.14
• TPSA: 152.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 175910876) is tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is C[C@@H]1[C@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The InChIKey is HKYJQIHJFRXZAI-PFNLUWANSA-N. The full InChI is InChI=1S/C39H44F3N7O6S/c1-20-26(11-14-49(20)36(51)55-38(5,6)7)53-32-24-17-44-29(28(42)30(24)45-34(46-32)52-19-39-12-8-13-48(39)18-21(40)15-39)22-9-10-25(41)31-27(22)23(16-43)33(56-31)47-35(50)54-37(2,3)4/h9-10,17,20-21,26H,8,11-15,18-19H2,1-7H3,(H,47,50)/t20-,21-,26-,39+/m1/s1.

What are the key properties of tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 795.88 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R)-3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175910876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).