6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine

C25H25FN4 — CID 166093633

IUPAC6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C25H25FN4/c1-16-21-9-6-18(14-19(21)10-11-28-16)23-15-22(24(26)29-25(23)27)17-4-7-20(8-5-17)30-12-2-3-13-30/h4-9,14-15,28H,1-3,10-13H2,(H2,27,29)
InChIKeyJOLZCGCLGFSRFK-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.85
Rot. Bonds3

About 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine

6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine (PubChem CID 166093633) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine
PubChem CID166093633
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5)cc4)c(F)nc3N)ccc21
InChIInChI=1S/C25H25FN4/c1-16-21-9-6-18(14-19(21)10-11-28-16)23-15-22(24(26)29-25(23)27)17-4-7-20(8-5-17)30-12-2-3-13-30/h4-9,14-15,28H,1-3,10-13H2,(H2,27,29)
InChIKeyJOLZCGCLGFSRFK-UHFFFAOYSA-N
XLogP4.85
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine?
The IUPAC name of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine (CID 166093633) is 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine.
What is the SMILES notation for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine?
The canonical SMILES for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5)cc4)c(F)nc3N)ccc21.
What is the InChIKey of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine?
The InChIKey is JOLZCGCLGFSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4/c1-16-21-9-6-18(14-19(21)10-11-28-16)23-15-22(24(26)29-25(23)27)17-4-7-20(8-5-17)30-12-2-3-13-30/h4-9,14-15,28H,1-3,10-13H2,(H2,27,29).
What are the key properties of 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine?
6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine has a molecular weight of 400.50 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-(4-pyrrolidin-1-ylphenyl)pyridin-2-amine is sourced from PubChem (CID 166093633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).