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

C30H24F3N9O3 — CID 142553225

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

3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142553225) has the molecular formula C30H24F3N9O3 and a molecular weight of 615.58 g/mol. Its IUPAC name is 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 142553225
• Molecular Formula: C30H24F3N9O3
• Molecular Weight: 615.58 g/mol
• Exact Mass: 615.20
• IUPAC Name: 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cn(-c3ccc(C(F)(F)F)cn3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C30H24F3N9O3/c31-30(32,33)19-10-11-23(34-16-19)42-17-21(26(40-42)41-12-14-44-15-13-41)28-38-39-29(45-28)37-25-27(43)35-22-9-5-4-8-20(22)24(36-25)18-6-2-1-3-7-18/h1-11,16-17,25H,12-15H2,(H,35,43)(H,37,39)
• InChIKey: BSFFNIVOSFWMDC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142553225) is 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

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

The canonical SMILES for 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cn(-c3ccc(C(F)(F)F)cn3)nc2N2CCOCC2)o1.

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

The InChIKey is BSFFNIVOSFWMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N9O3/c31-30(32,33)19-10-11-23(34-16-19)42-17-21(26(40-42)41-12-14-44-15-13-41)28-38-39-29(45-28)37-25-27(43)35-22-9-5-4-8-20(22)24(36-25)18-6-2-1-3-7-18/h1-11,16-17,25H,12-15H2,(H,35,43)(H,37,39).

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

3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 615.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-morpholin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142553225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).