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

C22H25F3N4O2 — CID 46218686

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H25F3N4O2/c1-3-31-18-6-4-13(2)28-20(18)21(30)29-12-15-8-14(15)9-17(29)11-27-19-7-5-16(10-26-19)22(23,24)25/h4-7,10,14-15,17H,3,8-9,11-12H2,1-2H3,(H,26,27)/t14-,15+,17+/m1/s1
InChIKeyUVERGQJVUOHDJL-VYDXJSESSA-N
MW434.46 g/mol
LogP4.17
Rot. Bonds6

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

(3-ethoxy-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 46218686) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3-ethoxy-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-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46218686
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H25F3N4O2/c1-3-31-18-6-4-13(2)28-20(18)21(30)29-12-15-8-14(15)9-17(29)11-27-19-7-5-16(10-26-19)22(23,24)25/h4-7,10,14-15,17H,3,8-9,11-12H2,1-2H3,(H,26,27)/t14-,15+,17+/m1/s1
InChIKeyUVERGQJVUOHDJL-VYDXJSESSA-N
XLogP4.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-ethoxy-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-ethoxy-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-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46218686) is (3-ethoxy-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-ethoxy-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-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (3-ethoxy-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 UVERGQJVUOHDJL-VYDXJSESSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-3-31-18-6-4-13(2)28-20(18)21(30)29-12-15-8-14(15)9-17(29)11-27-19-7-5-16(10-26-19)22(23,24)25/h4-7,10,14-15,17H,3,8-9,11-12H2,1-2H3,(H,26,27)/t14-,15+,17+/m1/s1.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(3-ethoxy-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 434.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-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 46218686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).