(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C20H22F3N5O2 — CID 90411945

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H22F3N5O2/c1-3-30-16-7-4-11(2)26-17(16)18(29)28-13-5-6-15(28)14(8-13)27-19-24-9-12(10-25-19)20(21,22)23/h4,7,9-10,13-15H,3,5-6,8H2,1-2H3,(H,24,25,27)
InChIKeyMFYZCTCSDYKRDH-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.46
Rot. Bonds5

About (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411945) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411945
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H22F3N5O2/c1-3-30-16-7-4-11(2)26-17(16)18(29)28-13-5-6-15(28)14(8-13)27-19-24-9-12(10-25-19)20(21,22)23/h4,7,9-10,13-15H,3,5-6,8H2,1-2H3,(H,24,25,27)
InChIKeyMFYZCTCSDYKRDH-UHFFFAOYSA-N
XLogP3.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411945) is (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is MFYZCTCSDYKRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-3-30-16-7-4-11(2)26-17(16)18(29)28-13-5-6-15(28)14(8-13)27-19-24-9-12(10-25-19)20(21,22)23/h4,7,9-10,13-15H,3,5-6,8H2,1-2H3,(H,24,25,27).
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 421.42 g/mol, XLogP of 3.46, 5 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)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).