1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

C22H23F3N2O2 — CID 46939564

IUPAC1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESCC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C22H23F3N2O2/c1-20(2,17-7-3-5-16-9-12-29-19(16)17)14-21(28,22(23,24)25)10-4-6-15-8-11-27-13-18(15)26/h3,5,7-8,11,13,28H,9-10,12,14,26H2,1-2H3
InChIKeyRAXOGDKGDMVXMR-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (PubChem CID 46939564) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.

Molecular Properties

Compound Name1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
PubChem CID46939564
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESCC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C22H23F3N2O2/c1-20(2,17-7-3-5-16-9-12-29-19(16)17)14-21(28,22(23,24)25)10-4-6-15-8-11-27-13-18(15)26/h3,5,7-8,11,13,28H,9-10,12,14,26H2,1-2H3
InChIKeyRAXOGDKGDMVXMR-UHFFFAOYSA-N
XLogP4.00
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 46939400
(2S)-2-(aminomethyl)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 15605604
4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
CID 10194169
7-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran
CID 173236217
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
CID 11385127
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 22398540
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]pentan-2-ol
CID 10410664
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 161388494
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one
CID 91238931
3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one
CID 69247686
4-(2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-one
CID 114746860
2-(aminomethyl)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 141203029

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The IUPAC name of 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (CID 46939564) is 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.
What is the SMILES notation for 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The canonical SMILES for 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is CC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1cccc2c1OCC2.
What is the InChIKey of 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The InChIKey is RAXOGDKGDMVXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-20(2,17-7-3-5-16-9-12-29-19(16)17)14-21(28,22(23,24)25)10-4-6-15-8-11-27-13-18(15)26/h3,5,7-8,11,13,28H,9-10,12,14,26H2,1-2H3.
What are the key properties of 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol has a molecular weight of 404.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is sourced from PubChem (CID 46939564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).