Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C₂₈H₃₀FN₅O₃ — CID 123296588

About Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123296588) has the molecular formula C₂₈H₃₀FN₅O₃ and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123296588
• Molecular Formula: C₂₈H₃₀FN₅O₃
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2n[nH]c3ccccc23)cc1F
• InChI: InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(36)34-20-11-10-18(13-20)25(34)26(35)31-19(15-30)12-16-8-9-17(14-22(16)29)24-21-6-4-5-7-23(21)32-33-24/h4-9,14,18-20,25H,10-13H2,1-3H3,(H,31,35)(H,32,33)
• InChIKey: RTGCAZLKEVYXTQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123296588) is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2n[nH]c3ccccc23)cc1F.

What is the InChIKey of Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RTGCAZLKEVYXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-28(2,3)37-27(36)34-20-11-10-18(13-20)25(34)26(35)31-19(15-30)12-16-8-9-17(14-22(16)29)24-21-6-4-5-7-23(21)32-33-24/h4-9,14,18-20,25H,10-13H2,1-3H3,(H,31,35)(H,32,33).

What are the key properties of Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[1-cyano-2-[2-fluoro-4-(1H-indazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123296588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123296588 — identifiers, structure, computed properties (public domain)

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