1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile

C27H36FN5O2 — CID 70647471

IUPAC1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@H](c2ccc(F)cc2)C2CCCCC2)C1
InChIInChI=1S/C27H36FN5O2/c1-17-11-21(13-29)32(14-17)26(34)23(30)16-31-15-22-12-24(31)27(35)33(22)25(18-5-3-2-4-6-18)19-7-9-20(28)10-8-19/h7-10,17-18,21-25H,2-6,11-12,14-16,30H2,1H3/t17?,21?,22-,23?,24?,25-/m0/s1
InChIKeyBSKOZACMZBKMKU-OTNJQSJESA-N
MW481.62 g/mol
LogP2.82
Rot. Bonds6

About 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile

1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 70647471) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID70647471
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC Name1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@H](c2ccc(F)cc2)C2CCCCC2)C1
InChIInChI=1S/C27H36FN5O2/c1-17-11-21(13-29)32(14-17)26(34)23(30)16-31-15-22-12-24(31)27(35)33(22)25(18-5-3-2-4-6-18)19-7-9-20(28)10-8-19/h7-10,17-18,21-25H,2-6,11-12,14-16,30H2,1H3/t17?,21?,22-,23?,24?,25-/m0/s1
InChIKeyBSKOZACMZBKMKU-OTNJQSJESA-N
XLogP2.82
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile (CID 70647471) is 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile is CC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3[C@H](c2ccc(F)cc2)C2CCCCC2)C1.
What is the InChIKey of 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is BSKOZACMZBKMKU-OTNJQSJESA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-17-11-21(13-29)32(14-17)26(34)23(30)16-31-15-22-12-24(31)27(35)33(22)25(18-5-3-2-4-6-18)19-7-9-20(28)10-8-19/h7-10,17-18,21-25H,2-6,11-12,14-16,30H2,1H3/t17?,21?,22-,23?,24?,25-/m0/s1.
What are the key properties of 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile?
1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 481.62 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 70647471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).