4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine

C22H21F3N7+ — CID 150484087

About 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine

4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine (PubChem CID 150484087) has the molecular formula C22H21F3N7+ and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine.

Molecular Properties

• Compound Name: 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
• PubChem CID: 150484087
• Molecular Formula: C22H21F3N7+
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.18
• IUPAC Name: 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
• SMILES: C[C@@H](n1cnnc1-c1cccc(N[n+]2ccc(-n3cnc(C4CC4)c3)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N7/c1-15(22(23,24)25)32-14-27-28-21(32)17-3-2-4-18(11-17)29-31-9-7-19(8-10-31)30-12-20(26-13-30)16-5-6-16/h2-4,7-16,29H,5-6H2,1H3/q+1/t15-/m1/s1
• InChIKey: HUKXZVQFCZKKBY-OAHLLOKOSA-N
• XLogP: 4.29
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine (CID 150484087) is 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine.

What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine is C[C@@H](n1cnnc1-c1cccc(N[n+]2ccc(-n3cnc(C4CC4)c3)cc2)c1)C(F)(F)F.

What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

The InChIKey is HUKXZVQFCZKKBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F3N7/c1-15(22(23,24)25)32-14-27-28-21(32)17-3-2-4-18(11-17)29-31-9-7-19(8-10-31)30-12-20(26-13-30)16-5-6-16/h2-4,7-16,29H,5-6H2,1H3/q+1/t15-/m1/s1.

What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine?

4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine has a molecular weight of 440.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine is sourced from PubChem (CID 150484087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).