N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C21H30F7N3O6S — CID 162328662

About N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162328662) has the molecular formula C21H30F7N3O6S and a molecular weight of 585.54 g/mol. Its IUPAC name is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162328662
• Molecular Formula: C21H30F7N3O6S
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28FN3O2S.2C2HF3O2/c1-13(10-15(19)11-14-6-3-4-8-17(14)18)21-9-5-7-16(21)12-20-24(2,22)23;2*3-2(4,5)1(6)7/h3-4,6,8,13,15-16,20H,5,7,9-12,19H2,1-2H3;2*(H,6,7)/t13?,15-,16-;;/m0../s1
• InChIKey: SWWMLKZVZXYKGA-CKNNPWKFSA-N
• XLogP: 2.75
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 162328662) is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(C)(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SWWMLKZVZXYKGA-CKNNPWKFSA-N. The full InChI is InChI=1S/C17H28FN3O2S.2C2HF3O2/c1-13(10-15(19)11-14-6-3-4-8-17(14)18)21-9-5-7-16(21)12-20-24(2,22)23;2*3-2(4,5)1(6)7/h3-4,6,8,13,15-16,20H,5,7,9-12,19H2,1-2H3;2*(H,6,7)/t13?,15-,16-;;/m0../s1.

What are the key properties of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162328662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).