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

C26H23F3N8O3 — CID 134461614

IUPAC(3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2cn(CC(F)(F)F)nc2N2CCOCC2)o1
InChIInChI=1S/C26H23F3N8O3/c27-26(28,29)15-37-14-18(22(35-37)36-10-12-39-13-11-36)24-33-34-25(40-24)32-21-23(38)30-19-9-5-4-8-17(19)20(31-21)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,30,38)(H,32,34)/t21-/m0/s1
InChIKeyJXGYBGLCSMZMQY-NRFANRHFSA-N
MW552.52 g/mol
LogP3.56
Rot. Bonds6

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

(3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461614) has the molecular formula C26H23F3N8O3 and a molecular weight of 552.52 g/mol. Its IUPAC name is (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461614
Molecular FormulaC26H23F3N8O3
Molecular Weight552.52 g/mol
Exact Mass552.18
IUPAC Name(3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Nc1nnc(-c2cn(CC(F)(F)F)nc2N2CCOCC2)o1
InChIInChI=1S/C26H23F3N8O3/c27-26(28,29)15-37-14-18(22(35-37)36-10-12-39-13-11-36)24-33-34-25(40-24)32-21-23(38)30-19-9-5-4-8-17(19)20(31-21)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,30,38)(H,32,34)/t21-/m0/s1
InChIKeyJXGYBGLCSMZMQY-NRFANRHFSA-N
XLogP3.56
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461614) is (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)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 (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-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(-c2cn(CC(F)(F)F)nc2N2CCOCC2)o1.
What is the InChIKey of (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JXGYBGLCSMZMQY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23F3N8O3/c27-26(28,29)15-37-14-18(22(35-37)36-10-12-39-13-11-36)24-33-34-25(40-24)32-21-23(38)30-19-9-5-4-8-17(19)20(31-21)16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,30,38)(H,32,34)/t21-/m0/s1.
What are the key properties of (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)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 552.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[3-morpholin-4-yl-1-(2,2,2-trifluoroethyl)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 134461614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).