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

C31H35FN4 — CID 166094650

About 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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 166094650) has the molecular formula C31H35FN4 and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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: 166094650
• Molecular Formula: C31H35FN4
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.28
• IUPAC Name: 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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(C56C[C@@H]5CN(CC(C)(C)C)C6)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C31H35FN4/c1-19-25-10-7-21(13-22(25)11-12-34-19)27-14-26(28(32)35-29(27)33)20-5-8-23(9-6-20)31-15-24(31)16-36(18-31)17-30(2,3)4/h5-10,13-14,24,34H,1,11-12,15-18H2,2-4H3,(H2,33,35)/t24-,31?/m1/s1
• InChIKey: TXGHAMYCJDGXEF-LZDHLTRGSA-N
• XLogP: 5.87
• TPSA: 54.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.87
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-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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 166094650) is 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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(C56C[C@@H]5CN(CC(C)(C)C)C6)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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 TXGHAMYCJDGXEF-LZDHLTRGSA-N. The full InChI is InChI=1S/C31H35FN4/c1-19-25-10-7-21(13-22(25)11-12-34-19)27-14-26(28(32)35-29(27)33)20-5-8-23(9-6-20)31-15-24(31)16-36(18-31)17-30(2,3)4/h5-10,13-14,24,34H,1,11-12,15-18H2,2-4H3,(H2,33,35)/t24-,31?/m1/s1.

What are the key properties of 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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-[(5S)-3-(2,2-dimethylpropyl)-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 482.65 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5S)-3-(2,2-dimethylpropyl)-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 166094650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).