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

C112H92F12N24O8 — CID 164996756

IUPAC(3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/4C28H23F3N6O2/c4*1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h4*3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t2*15-,19-,24+;2*15-,19-,24-/m1010/s1
InChIKeyHQVRFEFGSFSDFM-RQOHFREKSA-N
MW2130.10 g/mol
LogP23.57
Rot. Bonds24

About (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 164996756) has the molecular formula C112H92F12N24O8 and a molecular weight of 2130.10 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID164996756
Molecular FormulaC112H92F12N24O8
Molecular Weight2130.10 g/mol
Exact Mass2128.73
IUPAC Name(3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/4C28H23F3N6O2/c4*1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h4*3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t2*15-,19-,24+;2*15-,19-,24-/m1010/s1
InChIKeyHQVRFEFGSFSDFM-RQOHFREKSA-N
XLogP23.57
TPSA421.20 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002130.10
LogP ≤ 523.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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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Launch Full Analysis

Related Compounds

US11390631, Example 293
CID 134461461
US11390631, Example 482
CID 145236287
US11390631, Example 481
CID 145236331
US11390631, Example 483
CID 145236341
US11390631, Example 480
CID 145236380
US12268694, Example 282
CID 134461233
US12268694, Example 481
CID 164996757
US12268694, Example 480
CID 164996758
US12268694, Example 483
CID 164996759
US12268694, Example 482
CID 164996760
US12268694, Example 439
CID 165022307
(3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461689

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 164996756) is (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@@H]1C[C@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HQVRFEFGSFSDFM-RQOHFREKSA-N. The full InChI is InChI=1S/4C28H23F3N6O2/c4*1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h4*3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t2*15-,19-,24+;2*15-,19-,24-/m1010/s1.
What are the key properties of (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 2130.10 g/mol, XLogP of 23.57, 24 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1R,2R)-2-ethylcyclopropyl]-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-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 164996756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).