(5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one

C17H15F2N5O3 — CID 71054992

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 71054992) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 71054992
• Molecular Formula: C17H15F2N5O3
• Molecular Weight: 375.34 g/mol
• Exact Mass: 375.11
• IUPAC Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: NC[C@H]1CN(c2ccc(-n3ccc(-c4noc(CF)n4)c3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C17H15F2N5O3/c18-6-15-21-16(22-27-15)10-3-4-23(8-10)14-2-1-11(5-13(14)19)24-9-12(7-20)26-17(24)25/h1-5,8,12H,6-7,9,20H2/t12-/m0/s1
• InChIKey: NGCMJZZYGRXOQI-LBPRGKRZSA-N
• XLogP: 2.42
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.34
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 71054992) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(-n3ccc(-c4noc(CF)n4)c3)c(F)c2)C(=O)O1.

What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is NGCMJZZYGRXOQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c18-6-15-21-16(22-27-15)10-3-4-23(8-10)14-2-1-11(5-13(14)19)24-9-12(7-20)26-17(24)25/h1-5,8,12H,6-7,9,20H2/t12-/m0/s1.

What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one?

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 375.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[3-[5-(fluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrol-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71054992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).