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

C26H19F3N6O2 — CID 134461461

IUPAC(3S)-3-[[5-[3-cyclopropyl-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)cc2C2CC2)o1
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)16-12-18(14-10-11-14)21(30-13-16)24-34-35-25(37-24)33-22-23(36)31-19-9-5-4-8-17(19)20(32-22)15-6-2-1-3-7-15/h1-9,12-14,22H,10-11H2,(H,31,36)(H,33,35)/t22-/m1/s1
InChIKeyCALRQNJBIQXZJR-JOCHJYFZSA-N
MW504.47 g/mol
LogP5.26
Rot. Bonds5

About (3S)-3-[[5-[3-cyclopropyl-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-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461461) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is (3S)-3-[[5-[3-cyclopropyl-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-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461461
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name(3S)-3-[[5-[3-cyclopropyl-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)cc2C2CC2)o1
InChIInChI=1S/C26H19F3N6O2/c27-26(28,29)16-12-18(14-10-11-14)21(30-13-16)24-34-35-25(37-24)33-22-23(36)31-19-9-5-4-8-17(19)20(32-22)15-6-2-1-3-7-15/h1-9,12-14,22H,10-11H2,(H,31,36)(H,33,35)/t22-/m1/s1
InChIKeyCALRQNJBIQXZJR-JOCHJYFZSA-N
XLogP5.26
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-[3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461461) is (3S)-3-[[5-[3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)cc2C2CC2)o1.
What is the InChIKey of (3S)-3-[[5-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is CALRQNJBIQXZJR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c27-26(28,29)16-12-18(14-10-11-14)21(30-13-16)24-34-35-25(37-24)33-22-23(36)31-19-9-5-4-8-17(19)20(32-22)15-6-2-1-3-7-15/h1-9,12-14,22H,10-11H2,(H,31,36)(H,33,35)/t22-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-cyclopropyl-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-cyclopropyl-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 504.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-cyclopropyl-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 134461461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).