5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C28H29FN4 — CID 166093992

About 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093992) has the molecular formula C28H29FN4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• PubChem CID: 166093992
• Molecular Formula: C28H29FN4
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.24
• IUPAC Name: 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• SMILES: C=C1NCCc2cc(-c3cc(-c4ccc([C@@]56C[C@@H]5CN(CC)C6)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C28H29FN4/c1-3-33-15-22-14-28(22,16-33)21-7-4-18(5-8-21)24-13-25(27(30)32-26(24)29)19-6-9-23-17(2)31-11-10-20(23)12-19/h4-9,12-13,22,31H,2-3,10-11,14-16H2,1H3,(H2,30,32)/t22-,28+/m1/s1
• InChIKey: LTUJFNPORSFMOT-DFHRPNOPSA-N
• XLogP: 4.85
• TPSA: 54.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The IUPAC name of 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093992) is 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

What is the SMILES notation for 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The canonical SMILES for 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc([C@@]56C[C@@H]5CN(CC)C6)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The InChIKey is LTUJFNPORSFMOT-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H29FN4/c1-3-33-15-22-14-28(22,16-33)21-7-4-18(5-8-21)24-13-25(27(30)32-26(24)29)19-6-9-23-17(2)31-11-10-20(23)12-19/h4-9,12-13,22,31H,2-3,10-11,14-16H2,1H3,(H2,30,32)/t22-,28+/m1/s1.

What are the key properties of 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 440.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).