(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C22H26FN3O2 — CID 142567196

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CCC2CC1(CNc1ccc(F)cc1)C2
InChIInChI=1S/C22H26FN3O2/c1-3-28-19-9-4-15(2)25-20(19)21(27)26-11-10-16-12-22(26,13-16)14-24-18-7-5-17(23)6-8-18/h4-9,16,24H,3,10-14H2,1-2H3
InChIKeyRPVXWTOCJRWJLZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.03
Rot. Bonds6

About (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 142567196) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
PubChem CID142567196
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CCC2CC1(CNc1ccc(F)cc1)C2
InChIInChI=1S/C22H26FN3O2/c1-3-28-19-9-4-15(2)25-20(19)21(27)26-11-10-16-12-22(26,13-16)14-24-18-7-5-17(23)6-8-18/h4-9,16,24H,3,10-14H2,1-2H3
InChIKeyRPVXWTOCJRWJLZ-UHFFFAOYSA-N
XLogP4.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 142567161
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 142567168
(3-ethoxy-6-methyl-2-pyridinyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 134503175
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043
(3-ethoxy-6-methyl-2-pyridinyl)-[(4R)-3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 167680800
(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86270574
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157197433
N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
methyl 1-[(4-ethoxy-3-methylanilino)methyl]cyclopropane-1-carboxylate
CID 115247424
N-(3,4-diethoxyphenyl)-2-[[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]-methylamino]acetamide
CID 41094068
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 142567196) is (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is CCOc1ccc(C)nc1C(=O)N1CCC2CC1(CNc1ccc(F)cc1)C2.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The InChIKey is RPVXWTOCJRWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-3-28-19-9-4-15(2)25-20(19)21(27)26-11-10-16-12-22(26,13-16)14-24-18-7-5-17(23)6-8-18/h4-9,16,24H,3,10-14H2,1-2H3.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 383.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 142567196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).