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

C28H24F3N7O3 — CID 134461521

IUPAC(3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NC[C@H]2CCCO2)o1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)17-13-21(32-15-18-9-6-12-40-18)23(33-14-17)26-37-38-27(41-26)36-24-25(39)34-20-11-5-4-10-19(20)22(35-24)16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,18,24,32H,6,9,12,15H2,(H,34,39)(H,36,38)/t18-,24-/m1/s1
InChIKeyHJRYICHWGBAIIO-HOYKHHGWSA-N
MW563.54 g/mol
LogP4.97
Rot. Bonds7

About (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461521) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461521
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name(3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NC[C@H]2CCCO2)o1
InChIInChI=1S/C28H24F3N7O3/c29-28(30,31)17-13-21(32-15-18-9-6-12-40-18)23(33-14-17)26-37-38-27(41-26)36-24-25(39)34-20-11-5-4-10-19(20)22(35-24)16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,18,24,32H,6,9,12,15H2,(H,34,39)(H,36,38)/t18-,24-/m1/s1
InChIKeyHJRYICHWGBAIIO-HOYKHHGWSA-N
XLogP4.97
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-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 (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461521) is (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-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)cc2NC[C@H]2CCCO2)o1.
What is the InChIKey of (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HJRYICHWGBAIIO-HOYKHHGWSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-28(30,31)17-13-21(32-15-18-9-6-12-40-18)23(33-14-17)26-37-38-27(41-26)36-24-25(39)34-20-11-5-4-10-19(20)22(35-24)16-7-2-1-3-8-16/h1-5,7-8,10-11,13-14,18,24,32H,6,9,12,15H2,(H,34,39)(H,36,38)/t18-,24-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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-[[(2R)-oxolan-2-yl]methylamino]-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 563.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[[(2R)-oxolan-2-yl]methylamino]-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 134461521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).