5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine

C24H16Cl2F3N11 — CID 170421319

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine (PubChem CID 170421319) has the molecular formula C24H16Cl2F3N11 and a molecular weight of 586.37 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine
• PubChem CID: 170421319
• Molecular Formula: C24H16Cl2F3N11
• Molecular Weight: 586.37 g/mol
• Exact Mass: 585.09
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine
• SMILES: Fc1c(Cl)ccc(-n2cc(Cl)nn2)c1-c1ccc([C@@H](Cn2cccn2)n2cc(-c3cnnn3C(F)F)cn2)nc1
• InChI: InChI=1S/C24H16Cl2F3N11/c25-16-3-5-18(39-13-21(26)34-36-39)22(23(16)27)14-2-4-17(30-8-14)20(12-37-7-1-6-32-37)38-11-15(9-33-38)19-10-31-35-40(19)24(28)29/h1-11,13,20,24H,12H2/t20-/m1/s1
• InChIKey: RLFPXFOTERBNFA-HXUWFJFHSA-N
• XLogP: 5.11
• TPSA: 109.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.37
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine?

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine (CID 170421319) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine.

What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine?

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine is Fc1c(Cl)ccc(-n2cc(Cl)nn2)c1-c1ccc([C@@H](Cn2cccn2)n2cc(-c3cnnn3C(F)F)cn2)nc1.

What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine?

The InChIKey is RLFPXFOTERBNFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H16Cl2F3N11/c25-16-3-5-18(39-13-21(26)34-36-39)22(23(16)27)14-2-4-17(30-8-14)20(12-37-7-1-6-32-37)38-11-15(9-33-38)19-10-31-35-40(19)24(28)29/h1-11,13,20,24H,12H2/t20-/m1/s1.

What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine?

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine has a molecular weight of 586.37 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[3-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-pyrazol-1-ylethyl]pyridine is sourced from PubChem (CID 170421319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).