2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol

C27H27FN4O — CID 166093780

IUPAC2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(C5=CCN(CCO)C5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C27H27FN4O/c1-17-23-7-6-20(14-21(23)8-10-30-17)25-15-24(26(28)31-27(25)29)19-4-2-18(3-5-19)22-9-11-32(16-22)12-13-33/h2-7,9,14-15,30,33H,1,8,10-13,16H2,(H2,29,31)
InChIKeyIEHBTTPEFLACKT-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol

2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol (PubChem CID 166093780) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol
PubChem CID166093780
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(C5=CCN(CCO)C5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C27H27FN4O/c1-17-23-7-6-20(14-21(23)8-10-30-17)25-15-24(26(28)31-27(25)29)19-4-2-18(3-5-19)22-9-11-32(16-22)12-13-33/h2-7,9,14-15,30,33H,1,8,10-13,16H2,(H2,29,31)
InChIKeyIEHBTTPEFLACKT-UHFFFAOYSA-N
XLogP3.94
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol?
The IUPAC name of 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol (CID 166093780) is 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol is C=C1NCCc2cc(-c3cc(-c4ccc(C5=CCN(CCO)C5)cc4)c(F)nc3N)ccc21.
What is the InChIKey of 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol?
The InChIKey is IEHBTTPEFLACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-17-23-7-6-20(14-21(23)8-10-30-17)25-15-24(26(28)31-27(25)29)19-4-2-18(3-5-19)22-9-11-32(16-22)12-13-33/h2-7,9,14-15,30,33H,1,8,10-13,16H2,(H2,29,31).
What are the key properties of 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol?
2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol has a molecular weight of 442.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-amino-2-fluoro-5-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,5-dihydropyrrol-1-yl]ethanol is sourced from PubChem (CID 166093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).