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

C21H24F3N5O2 — CID 46218798

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N5O2/c1-3-31-17-5-4-12(2)28-18(17)19(30)29-11-14-6-13(14)7-16(29)10-27-20-25-8-15(9-26-20)21(22,23)24/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3,(H,25,26,27)/t13-,14+,16+/m1/s1
InChIKeyMJEJGMUTGRYQJO-YCPHGPKFSA-N
MW435.45 g/mol
LogP3.56
Rot. Bonds6

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

(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46218798) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46218798
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F3N5O2/c1-3-31-17-5-4-12(2)28-18(17)19(30)29-11-14-6-13(14)7-16(29)10-27-20-25-8-15(9-26-20)21(22,23)24/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3,(H,25,26,27)/t13-,14+,16+/m1/s1
InChIKeyMJEJGMUTGRYQJO-YCPHGPKFSA-N
XLogP3.56
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46218798) is (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]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)pyrimidin-2-yl]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)pyrimidin-2-yl]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]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is MJEJGMUTGRYQJO-YCPHGPKFSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-3-31-17-5-4-12(2)28-18(17)19(30)29-11-14-6-13(14)7-16(29)10-27-20-25-8-15(9-26-20)21(22,23)24/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3,(H,25,26,27)/t13-,14+,16+/m1/s1.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 435.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46218798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).