(1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide

C27H32FN5O — CID 130252887

About (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide

(1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 130252887) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 130252887
• Molecular Formula: C27H32FN5O
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.26
• IUPAC Name: (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide
• SMILES: N#C[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)[C@@H]1CC2CC[C@@H](C2)N1
• InChI: InChI=1S/C27H32FN5O/c28-25-17-24(33-12-10-32(11-13-33)23-4-2-1-3-5-23)9-7-20(25)16-22(18-29)31-27(34)26-15-19-6-8-21(14-19)30-26/h1-5,7,9,17,19,21-22,26,30H,6,8,10-16H2,(H,31,34)/t19?,21-,22-,26-/m0/s1
• InChIKey: LWNUGBBMBNKKJU-IBIUIOCSSA-N
• XLogP: 3.23
• TPSA: 71.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide (CID 130252887) is (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide is N#C[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1F)NC(=O)[C@@H]1CC2CC[C@@H](C2)N1.

What is the InChIKey of (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is LWNUGBBMBNKKJU-IBIUIOCSSA-N. The full InChI is InChI=1S/C27H32FN5O/c28-25-17-24(33-12-10-32(11-13-33)23-4-2-1-3-5-23)9-7-20(25)16-22(18-29)31-27(34)26-15-19-6-8-21(14-19)30-26/h1-5,7,9,17,19,21-22,26,30H,6,8,10-16H2,(H,31,34)/t19?,21-,22-,26-/m0/s1.

What are the key properties of (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide?

(1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 130252887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).