(3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H21F3N8O2 — CID 155139843

About (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155139843) has the molecular formula C29H21F3N8O2 and a molecular weight of 570.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 155139843
• Molecular Formula: C29H21F3N8O2
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.17
• IUPAC Name: (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CCc1ncc(-c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1
• InChI: InChI=1S/C29H21F3N8O2/c1-2-22-33-13-17(14-34-22)20-12-18(29(30,31)32)15-35-24(20)27-39-40-28(42-27)38-25-26(41)36-21-11-7-6-10-19(21)23(37-25)16-8-4-3-5-9-16/h3-15,25H,2H2,1H3,(H,36,41)(H,38,40)/t25-/m1/s1
• InChIKey: ZAXDWTRPCGKMQC-RUZDIDTESA-N
• XLogP: 5.40
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155139843) is (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1ncc(-c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1.

What is the InChIKey of (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is ZAXDWTRPCGKMQC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H21F3N8O2/c1-2-22-33-13-17(14-34-22)20-12-18(29(30,31)32)15-35-24(20)27-39-40-28(42-27)38-25-26(41)36-21-11-7-6-10-19(21)23(37-25)16-8-4-3-5-9-16/h3-15,25H,2H2,1H3,(H,36,41)(H,38,40)/t25-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 570.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).