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

C25H26F3N5O2 — CID 46219177

IUPAC[3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C)o2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H26F3N5O2/c1-13-4-6-20(23-32-14(2)15(3)35-23)22(31-13)24(34)33-12-17-8-16(17)9-19(33)11-30-21-7-5-18(10-29-21)25(26,27)28/h4-7,10,16-17,19H,8-9,11-12H2,1-3H3,(H,29,30)/t16-,17+,19+/m1/s1
InChIKeyVXHJDZFIQHPTNI-AOIWGVFYSA-N
MW485.51 g/mol
LogP5.04
Rot. Bonds5

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

[3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46219177) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46219177
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C)o2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H26F3N5O2/c1-13-4-6-20(23-32-14(2)15(3)35-23)22(31-13)24(34)33-12-17-8-16(17)9-19(33)11-30-21-7-5-18(10-29-21)25(26,27)28/h4-7,10,16-17,19H,8-9,11-12H2,1-3H3,(H,29,30)/t16-,17+,19+/m1/s1
InChIKeyVXHJDZFIQHPTNI-AOIWGVFYSA-N
XLogP5.04
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46219177) is [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(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 [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(-c2nc(C)c(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 [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is VXHJDZFIQHPTNI-AOIWGVFYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-13-4-6-20(23-32-14(2)15(3)35-23)22(31-13)24(34)33-12-17-8-16(17)9-19(33)11-30-21-7-5-18(10-29-21)25(26,27)28/h4-7,10,16-17,19H,8-9,11-12H2,1-3H3,(H,29,30)/t16-,17+,19+/m1/s1.
What are the key properties of [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 485.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46219177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).