3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C24H24F3N7O — CID 123358234

About 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 123358234) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
• PubChem CID: 123358234
• Molecular Formula: C24H24F3N7O
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.20
• IUPAC Name: 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
• SMILES: CN(N)c1cc(-c2ccc(OCCC3CN(c4ccccn4)C3)c(C(F)(F)F)c2)nc(C#N)c1N
• InChI: InChI=1S/C24H24F3N7O/c1-33(30)20-11-18(32-19(12-28)23(20)29)16-5-6-21(17(10-16)24(25,26)27)35-9-7-15-13-34(14-15)22-4-2-3-8-31-22/h2-6,8,10-11,15H,7,9,13-14,29-30H2,1H3
• InChIKey: HBDMLBOUWIKGQO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 117.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?

The IUPAC name of 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 123358234) is 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is CN(N)c1cc(-c2ccc(OCCC3CN(c4ccccn4)C3)c(C(F)(F)F)c2)nc(C#N)c1N.

What is the InChIKey of 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?

The InChIKey is HBDMLBOUWIKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-33(30)20-11-18(32-19(12-28)23(20)29)16-5-6-21(17(10-16)24(25,26)27)35-9-7-15-13-34(14-15)22-4-2-3-8-31-22/h2-6,8,10-11,15H,7,9,13-14,29-30H2,1H3.

What are the key properties of 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?

3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 483.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 123358234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).