4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

C32H30F2N4O2 — CID 135339729

IUPAC4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@H]5CC[C@@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H30F2N4O2/c1-32(2,40)17-37-10-9-19-11-25(27(34)15-30(19)37)23-7-5-20(31(39)38-22-6-8-29(38)28(36)14-22)12-24(23)18-3-4-21(16-35)26(33)13-18/h3-5,7,9-13,15,22,28-29,40H,6,8,14,17,36H2,1-2H3/t22-,28-,29+/m0/s1
InChIKeyOKZIDUHAFBADKZ-PWUSVURUSA-N
MW540.61 g/mol
LogP5.60
Rot. Bonds5

About 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339729) has the molecular formula C32H30F2N4O2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339729
Molecular FormulaC32H30F2N4O2
Molecular Weight540.61 g/mol
Exact Mass540.23
IUPAC Name4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@H]5CC[C@@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H30F2N4O2/c1-32(2,40)17-37-10-9-19-11-25(27(34)15-30(19)37)23-7-5-20(31(39)38-22-6-8-29(38)28(36)14-22)12-24(23)18-3-4-21(16-35)26(33)13-18/h3-5,7,9-13,15,22,28-29,40H,6,8,14,17,36H2,1-2H3/t22-,28-,29+/m0/s1
InChIKeyOKZIDUHAFBADKZ-PWUSVURUSA-N
XLogP5.60
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339729) is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ccc2cc(-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-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is OKZIDUHAFBADKZ-PWUSVURUSA-N. The full InChI is InChI=1S/C32H30F2N4O2/c1-32(2,40)17-37-10-9-19-11-25(27(34)15-30(19)37)23-7-5-20(31(39)38-22-6-8-29(38)28(36)14-22)12-24(23)18-3-4-21(16-35)26(33)13-18/h3-5,7,9-13,15,22,28-29,40H,6,8,14,17,36H2,1-2H3/t22-,28-,29+/m0/s1.
What are the key properties of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 540.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).