[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C23H25F3N6O2 — CID 70223680

IUPAC[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCC1=CCC(c2nnc(C)o2)C(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C23H25F3N6O2/c1-12-3-5-18(21-31-30-13(2)34-21)20(29-12)22(33)32-11-15-7-14(15)8-17(32)10-28-19-6-4-16(9-27-19)23(24,25)26/h3-4,6,9,14-15,17-18H,5,7-8,10-11H2,1-2H3,(H,27,28)/t14-,15+,17+,18?/m1/s1
InChIKeyGWERGVKXEYSTOC-RNDFSMAPSA-N
MW474.49 g/mol
LogP3.97
Rot. Bonds5

About [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 70223680) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID70223680
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCC1=CCC(c2nnc(C)o2)C(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C23H25F3N6O2/c1-12-3-5-18(21-31-30-13(2)34-21)20(29-12)22(33)32-11-15-7-14(15)8-17(32)10-28-19-6-4-16(9-27-19)23(24,25)26/h3-4,6,9,14-15,17-18H,5,7-8,10-11H2,1-2H3,(H,27,28)/t14-,15+,17+,18?/m1/s1
InChIKeyGWERGVKXEYSTOC-RNDFSMAPSA-N
XLogP3.97
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 70223680) is [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CC1=CCC(c2nnc(C)o2)C(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)=N1.
What is the InChIKey of [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is GWERGVKXEYSTOC-RNDFSMAPSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-12-3-5-18(21-31-30-13(2)34-21)20(29-12)22(33)32-11-15-7-14(15)8-17(32)10-28-19-6-4-16(9-27-19)23(24,25)26/h3-4,6,9,14-15,17-18H,5,7-8,10-11H2,1-2H3,(H,27,28)/t14-,15+,17+,18?/m1/s1.
What are the key properties of [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 474.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-2-yl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 70223680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).