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

C28H19F3N8O2 — CID 155139909

About (3S)-3-[[5-[3-(2-methylpyrimidin-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-methylpyrimidin-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 155139909) has the molecular formula C28H19F3N8O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-methylpyrimidin-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-methylpyrimidin-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: 155139909
• Molecular Formula: C28H19F3N8O2
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.16
• IUPAC Name: (3S)-3-[[5-[3-(2-methylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: Cc1ncc(-c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1
• InChI: InChI=1S/C28H19F3N8O2/c1-15-32-12-17(13-33-15)20-11-18(28(29,30)31)14-34-23(20)26-38-39-27(41-26)37-24-25(40)35-21-10-6-5-9-19(21)22(36-24)16-7-3-2-4-8-16/h2-14,24H,1H3,(H,35,40)(H,37,39)/t24-/m1/s1
• InChIKey: MWORJOMBWBXHOF-XMMPIXPASA-N
• XLogP: 5.14
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155139909) is (3S)-3-[[5-[3-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ncc(-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-methylpyrimidin-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 MWORJOMBWBXHOF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H19F3N8O2/c1-15-32-12-17(13-33-15)20-11-18(28(29,30)31)14-34-23(20)26-38-39-27(41-26)37-24-25(40)35-21-10-6-5-9-19(21)22(36-24)16-7-3-2-4-8-16/h2-14,24H,1H3,(H,35,40)(H,37,39)/t24-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-methylpyrimidin-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-methylpyrimidin-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 556.51 g/mol, XLogP of 5.14, 5 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-methylpyrimidin-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 155139909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).