2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane

C30H39F3N4O2 — CID 143024481

IUPAC2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane
SMILESCC.CNCCc1cc(/C=C(\N)CC(O)(CC(C)(C)c2cc(-c3cccnc3)ccc2O)C(F)(F)F)ccn1
InChIInChI=1S/C28H33F3N4O2.C2H6/c1-26(2,24-15-20(6-7-25(24)36)21-5-4-10-34-17-21)18-27(37,28(29,30)31)16-22(32)13-19-8-12-35-23(14-19)9-11-33-3;1-2/h4-8,10,12-15,17,33,36-37H,9,11,16,18,32H2,1-3H3;1-2H3/b22-13-;
InChIKeyHOOSTWJQFYHODJ-BWLGBDCWSA-N
MW544.66 g/mol
LogP5.99
Rot. Bonds10

About 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane

2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane (PubChem CID 143024481) has the molecular formula C30H39F3N4O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane.

Molecular Properties

Compound Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane
PubChem CID143024481
Molecular FormulaC30H39F3N4O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane
SMILESCC.CNCCc1cc(/C=C(\N)CC(O)(CC(C)(C)c2cc(-c3cccnc3)ccc2O)C(F)(F)F)ccn1
InChIInChI=1S/C28H33F3N4O2.C2H6/c1-26(2,24-15-20(6-7-25(24)36)21-5-4-10-34-17-21)18-27(37,28(29,30)31)16-22(32)13-19-8-12-35-23(14-19)9-11-33-3;1-2/h4-8,10,12-15,17,33,36-37H,9,11,16,18,32H2,1-3H3;1-2H3/b22-13-;
InChIKeyHOOSTWJQFYHODJ-BWLGBDCWSA-N
XLogP5.99
TPSA104.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane?
The IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane (CID 143024481) is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane.
What is the SMILES notation for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane?
The canonical SMILES for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane is CC.CNCCc1cc(/C=C(\N)CC(O)(CC(C)(C)c2cc(-c3cccnc3)ccc2O)C(F)(F)F)ccn1.
What is the InChIKey of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane?
The InChIKey is HOOSTWJQFYHODJ-BWLGBDCWSA-N. The full InChI is InChI=1S/C28H33F3N4O2.C2H6/c1-26(2,24-15-20(6-7-25(24)36)21-5-4-10-34-17-21)18-27(37,28(29,30)31)16-22(32)13-19-8-12-35-23(14-19)9-11-33-3;1-2/h4-8,10,12-15,17,33,36-37H,9,11,16,18,32H2,1-3H3;1-2H3/b22-13-;.
What are the key properties of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane?
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane has a molecular weight of 544.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[2-(methylamino)ethyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol;ethane is sourced from PubChem (CID 143024481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).