2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine

C30H18ClF8N7 — CID 158641773

About 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine

2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine (PubChem CID 158641773) has the molecular formula C30H18ClF8N7 and a molecular weight of 663.96 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine
• PubChem CID: 158641773
• Molecular Formula: C30H18ClF8N7
• Molecular Weight: 663.96 g/mol
• Exact Mass: 663.12
• IUPAC Name: 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine
• SMILES: Fc1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1.Nc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C15H8ClF4N3.C15H10F4N4/c16-14-7-9(5-6-21-14)12-8-13(15(18,19)20)22-23(12)11-3-1-10(17)2-4-11;16-10-1-3-11(4-2-10)23-12(8-13(22-23)15(17,18)19)9-5-6-21-14(20)7-9/h1-8H;1-8H,(H2,20,21)
• InChIKey: IALYQQOQCZGCEC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 87.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine?

The IUPAC name of 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine (CID 158641773) is 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine?

The canonical SMILES for 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine is Fc1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1.Nc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)ccn1.

What is the InChIKey of 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine?

The InChIKey is IALYQQOQCZGCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N3.C15H10F4N4/c16-14-7-9(5-6-21-14)12-8-13(15(18,19)20)22-23(12)11-3-1-10(17)2-4-11;16-10-1-3-11(4-2-10)23-12(8-13(22-23)15(17,18)19)9-5-6-21-14(20)7-9/h1-8H;1-8H,(H2,20,21).

What are the key properties of 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine?

2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine has a molecular weight of 663.96 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine;4-[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 158641773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).