4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile

C33H33F2N5O2 — CID 135339409

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339409) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339409
• Molecular Formula: C33H33F2N5O2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C33H33F2N5O2/c1-3-33(42,4-2)18-39-31-15-28(35)26(12-22(31)17-38-39)24-9-7-20(32(41)40-23-8-10-30(40)29(37)14-23)11-25(24)19-5-6-21(16-36)27(34)13-19/h5-7,9,11-13,15,17,23,29-30,42H,3-4,8,10,14,18,37H2,1-2H3/t23-,29+,30+/m1/s1
• InChIKey: OTQUVMAHLBKNQO-STQWGSIPSA-N
• XLogP: 5.78
• TPSA: 108.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339409) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is CCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.

What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is OTQUVMAHLBKNQO-STQWGSIPSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-3-33(42,4-2)18-39-31-15-28(35)26(12-22(31)17-38-39)24-9-7-20(32(41)40-23-8-10-30(40)29(37)14-23)11-25(24)19-5-6-21(16-36)27(34)13-19/h5-7,9,11-13,15,17,23,29-30,42H,3-4,8,10,14,18,37H2,1-2H3/t23-,29+,30+/m1/s1.

What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 569.66 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).