(2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C21H17ClF3N7O2 — CID 58832568

About (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832568) has the molecular formula C21H17ClF3N7O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• PubChem CID: 58832568
• Molecular Formula: C21H17ClF3N7O2
• Molecular Weight: 491.86 g/mol
• Exact Mass: 491.11
• IUPAC Name: (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• SMILES: C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccnc3Cl)o2)c1
• InChI: InChI=1S/C21H17ClF3N7O2/c1-11(26)18(33)28-10-12-4-2-5-13(8-12)32-15(9-16(31-32)21(23,24)25)20-30-29-19(34-20)14-6-3-7-27-17(14)22/h2-9,11H,10,26H2,1H3,(H,28,33)/t11-/m0/s1
• InChIKey: AZIKTTHZNXHHJV-NSHDSACASA-N
• XLogP: 3.62
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832568) is (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccnc3Cl)o2)c1.

What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

The InChIKey is AZIKTTHZNXHHJV-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c1-11(26)18(33)28-10-12-4-2-5-13(8-12)32-15(9-16(31-32)21(23,24)25)20-30-29-19(34-20)14-6-3-7-27-17(14)22/h2-9,11H,10,26H2,1H3,(H,28,33)/t11-/m0/s1.

What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?

(2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 491.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[3-[5-[5-(2-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).