5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile

C23H18Cl2F3N7O — CID 167155980

About 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 167155980) has the molecular formula C23H18Cl2F3N7O and a molecular weight of 536.35 g/mol. Its IUPAC name is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 167155980
• Molecular Formula: C23H18Cl2F3N7O
• Molecular Weight: 536.35 g/mol
• Exact Mass: 535.09
• IUPAC Name: 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(C(F)(F)F)C2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C23H18Cl2F3N7O/c24-16-7-33-8-17(25)19(16)21(32)36-14-1-2-18(30)15(4-14)20(31)12-3-11(5-29)22(34-6-12)35-9-13(10-35)23(26,27)28/h1-4,6-8,13,21,31H,9-10,30,32H2/b31-20+/t21-/m0/s1
• InChIKey: OOUPBTACLQKUFL-NIKULWCKSA-N
• XLogP: 4.69
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile (CID 167155980) is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(C(F)(F)F)C2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OOUPBTACLQKUFL-NIKULWCKSA-N. The full InChI is InChI=1S/C23H18Cl2F3N7O/c24-16-7-33-8-17(25)19(16)21(32)36-14-1-2-18(30)15(4-14)20(31)12-3-11(5-29)22(34-6-12)35-9-13(10-35)23(26,27)28/h1-4,6-8,13,21,31H,9-10,30,32H2/b31-20+/t21-/m0/s1.

What are the key properties of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 536.35 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(trifluoromethyl)azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167155980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).