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

C30H38FN5O4 — CID 123946865

About tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-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-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123946865) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-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-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123946865
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-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(CC3CCCCO3)c2)cc1F
• InChI: InChI=1S/C30H38FN5O4/c1-30(2,3)40-29(38)36-24-10-9-21(13-24)27(36)28(37)34-23(15-32)12-20-8-7-19(14-26(20)31)22-16-33-35(17-22)18-25-6-4-5-11-39-25/h7-8,14,16-17,21,23-25,27H,4-6,9-13,18H2,1-3H3,(H,34,37)
• InChIKey: ZFDXKCZHPRGZQW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.60
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-(oxan-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-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123946865) is tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-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-(oxan-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-(oxan-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(CC3CCCCO3)c2)cc1F.

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

The InChIKey is ZFDXKCZHPRGZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-30(2,3)40-29(38)36-24-10-9-21(13-24)27(36)28(37)34-23(15-32)12-20-8-7-19(14-26(20)31)22-16-33-35(17-22)18-25-6-4-5-11-39-25/h7-8,14,16-17,21,23-25,27H,4-6,9-13,18H2,1-3H3,(H,34,37).

What are the key properties of tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[1-(oxan-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-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 4.60, 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-(oxan-2-ylmethyl)pyrazol-4-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123946865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).