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

C26H20F3N7O3 — CID 134461658

About (3S)-3-[[5-[3-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461658) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461658
• Molecular Formula: C26H20F3N7O3
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.16
• IUPAC Name: (3S)-3-[[5-[3-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NC2COC2)o1
• InChI: InChI=1S/C26H20F3N7O3/c27-26(28,29)15-10-19(31-16-12-38-13-16)21(30-11-15)24-35-36-25(39-24)34-22-23(37)32-18-9-5-4-8-17(18)20(33-22)14-6-2-1-3-7-14/h1-11,16,22,31H,12-13H2,(H,32,37)(H,34,36)/t22-/m1/s1
• InChIKey: BULQGSAZWKHPMY-JOCHJYFZSA-N
• XLogP: 4.19
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461658) is (3S)-3-[[5-[3-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NC2COC2)o1.

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

The InChIKey is BULQGSAZWKHPMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c27-26(28,29)15-10-19(31-16-12-38-13-16)21(30-11-15)24-35-36-25(39-24)34-22-23(37)32-18-9-5-4-8-17(18)20(33-22)14-6-2-1-3-7-14/h1-11,16,22,31H,12-13H2,(H,32,37)(H,34,36)/t22-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-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 535.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(oxetan-3-ylamino)-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 134461658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).