tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate

C31H43FN6O4 — CID 143720302

About tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate (PubChem CID 143720302) has the molecular formula C31H43FN6O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate
• PubChem CID: 143720302
• Molecular Formula: C31H43FN6O4
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.33
• IUPAC Name: tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(NC(O)c2cc(F)cnc2Nc2cccc(C(=O)NC3CN4CCC3CC4)c2)CC1
• InChI: InChI=1S/C31H43FN6O4/c1-31(2,3)42-30(41)36-23-9-7-22(8-10-23)35-29(40)25-16-21(32)17-33-27(25)34-24-6-4-5-20(15-24)28(39)37-26-18-38-13-11-19(26)12-14-38/h4-6,15-17,19,22-23,26,29,35,40H,7-14,18H2,1-3H3,(H,33,34)(H,36,41)(H,37,39)
• InChIKey: WDCGUEVAKKKHKQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 127.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate (CID 143720302) is tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(O)c2cc(F)cnc2Nc2cccc(C(=O)NC3CN4CCC3CC4)c2)CC1.

What is the InChIKey of tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate?

The InChIKey is WDCGUEVAKKKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O4/c1-31(2,3)42-30(41)36-23-9-7-22(8-10-23)35-29(40)25-16-21(32)17-33-27(25)34-24-6-4-5-20(15-24)28(39)37-26-18-38-13-11-19(26)12-14-38/h4-6,15-17,19,22-23,26,29,35,40H,7-14,18H2,1-3H3,(H,33,34)(H,36,41)(H,37,39).

What are the key properties of tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate has a molecular weight of 582.72 g/mol, XLogP of 4.20, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[2-[3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)anilino]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 143720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).