Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C₄₁H₄₉FN₈O₆ — CID 156784420

About Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 156784420) has the molecular formula C₄₁H₄₉FN₈O₆ and a molecular weight of 768.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• PubChem CID: 156784420
• Molecular Formula: C₄₁H₄₉FN₈O₆
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.38
• IUPAC Name: tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2nc(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)n3nccc3n2)cc1F
• InChI: InChI=1S/C41H49FN8O6/c1-39(2,3)54-36(51)47-20-12-15-31(47)33-28(42)21-24(23-43-33)34-45-32-18-19-44-50(32)35(46-34)48(37(52)55-40(4,5)6)25-16-17-30-27(22-25)26-13-10-11-14-29(26)49(30)38(53)56-41(7,8)9/h10-11,13-14,18-19,21,23,25,31H,12,15-17,20,22H2,1-9H3/t25-,31+/m1/s1
• InChIKey: VLHSBFGGAYQVEY-NJHZRGNWSA-N
• XLogP: 8.43
• TPSA: 146.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The IUPAC name of Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 156784420) is tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

What is the SMILES notation for Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The canonical SMILES for Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2nc(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)n3nccc3n2)cc1F.

What is the InChIKey of Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The InChIKey is VLHSBFGGAYQVEY-NJHZRGNWSA-N. The full InChI is InChI=1S/C41H49FN8O6/c1-39(2,3)54-36(51)47-20-12-15-31(47)33-28(42)21-24(23-43-33)34-45-32-18-19-44-50(32)35(46-34)48(37(52)55-40(4,5)6)25-16-17-30-27(22-25)26-13-10-11-14-29(26)49(30)38(53)56-41(7,8)9/h10-11,13-14,18-19,21,23,25,31H,12,15-17,20,22H2,1-9H3/t25-,31+/m1/s1.

What are the key properties of Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 768.89 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 156784420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156784420 — identifiers, structure, computed properties (public domain)

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