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

C29H26F3N7O3 — CID 58832560

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

(2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832560) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-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-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• PubChem CID: 58832560
• Molecular Formula: C29H26F3N7O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: (2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
• SMILES: COc1ccc(-c2ccccc2)cc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1
• InChI: InChI=1S/C29H26F3N7O3/c1-17(33)26(40)34-16-18-7-6-10-21(13-18)39-23(15-25(38-39)29(30,31)32)27-36-37-28(42-27)35-22-14-20(11-12-24(22)41-2)19-8-4-3-5-9-19/h3-15,17H,16,33H2,1-2H3,(H,34,40)(H,35,37)/t17-/m0/s1
• InChIKey: BWORPVPJXNYCGE-KRWDZBQOSA-N
• XLogP: 5.32
• TPSA: 133.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-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-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832560) is (2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-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-methoxy-5-phenylanilino)-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-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is COc1ccc(-c2ccccc2)cc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1.

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

The InChIKey is BWORPVPJXNYCGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-17(33)26(40)34-16-18-7-6-10-21(13-18)39-23(15-25(38-39)29(30,31)32)27-36-37-28(42-27)35-22-14-20(11-12-24(22)41-2)19-8-4-3-5-9-19/h3-15,17H,16,33H2,1-2H3,(H,34,40)(H,35,37)/t17-/m0/s1.

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

(2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 577.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[3-[5-[5-(2-methoxy-5-phenylanilino)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).