(3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C32H22F4N6O2 — CID 174192966

About (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 174192966) has the molecular formula C32H22F4N6O2 and a molecular weight of 598.56 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 174192966
• Molecular Formula: C32H22F4N6O2
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.17
• IUPAC Name: (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccc(C3CC3)cc2)o1
• InChI: InChI=1S/C32H22F4N6O2/c33-24-8-4-7-22-25(20-5-2-1-3-6-20)38-28(29(43)39-26(22)24)40-31-42-41-30(44-31)27-23(15-21(16-37-27)32(34,35)36)19-13-11-18(12-14-19)17-9-10-17/h1-8,11-17,28H,9-10H2,(H,39,43)(H,40,42)/t28-/m1/s1
• InChIKey: FVODLBOOAFMJDS-MUUNZHRXSA-N
• XLogP: 7.06
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 174192966) is (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2c(F)cccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccc(C3CC3)cc2)o1.

What is the InChIKey of (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is FVODLBOOAFMJDS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H22F4N6O2/c33-24-8-4-7-22-25(20-5-2-1-3-6-20)38-28(29(43)39-26(22)24)40-31-42-41-30(44-31)27-23(15-21(16-37-27)32(34,35)36)19-13-11-18(12-14-19)17-9-10-17/h1-8,11-17,28H,9-10H2,(H,39,43)(H,40,42)/t28-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 598.56 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 174192966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).