tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H36FN5O4 — CID 123972263

About tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123972263) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-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-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123972263
• Molecular Formula: C29H36FN5O4
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.28
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-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(-c2cnn(CC3CCCO3)c2)cc1F
• InChI: InChI=1S/C29H36FN5O4/c1-29(2,3)39-28(37)35-23-9-8-20(12-23)26(35)27(36)33-22(14-31)11-19-7-6-18(13-25(19)30)21-15-32-34(16-21)17-24-5-4-10-38-24/h6-7,13,15-16,20,22-24,26H,4-5,8-12,17H2,1-3H3,(H,33,36)
• InChIKey: FWMTXLLFCZMKFA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-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-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123972263) is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-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-[1-(oxolan-2-ylmethyl)pyrazol-4-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-[1-(oxolan-2-ylmethyl)pyrazol-4-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(-c2cnn(CC3CCCO3)c2)cc1F.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FWMTXLLFCZMKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-29(2,3)39-28(37)35-23-9-8-20(12-23)26(35)27(36)33-22(14-31)11-19-7-6-18(13-25(19)30)21-15-32-34(16-21)17-24-5-4-10-38-24/h6-7,13,15-16,20,22-24,26H,4-5,8-12,17H2,1-3H3,(H,33,36).

What are the key properties of tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123972263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).