5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine

C23H16Cl2F5N9O — CID 167422513

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine (PubChem CID 167422513) has the molecular formula C23H16Cl2F5N9O and a molecular weight of 600.34 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine
• PubChem CID: 167422513
• Molecular Formula: C23H16Cl2F5N9O
• Molecular Weight: 600.34 g/mol
• Exact Mass: 599.08
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine
• SMILES: Fc1c(Cl)ccc(-n2cc(Cl)nn2)c1-c1ccc(C(CCOC(F)F)n2cc(-c3nncn3C(F)F)cn2)nc1
• InChI: InChI=1S/C23H16Cl2F5N9O/c24-14-2-4-17(39-10-18(25)34-36-39)19(20(14)26)12-1-3-15(31-7-12)16(5-6-40-23(29)30)38-9-13(8-33-38)21-35-32-11-37(21)22(27)28/h1-4,7-11,16,22-23H,5-6H2
• InChIKey: JKGCSFBBIWAYFP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 101.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.34
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine (CID 167422513) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine.

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

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine is Fc1c(Cl)ccc(-n2cc(Cl)nn2)c1-c1ccc(C(CCOC(F)F)n2cc(-c3nncn3C(F)F)cn2)nc1.

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

The InChIKey is JKGCSFBBIWAYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N9O/c24-14-2-4-17(39-10-18(25)34-36-39)19(20(14)26)12-1-3-15(31-7-12)16(5-6-40-23(29)30)38-9-13(8-33-38)21-35-32-11-37(21)22(27)28/h1-4,7-11,16,22-23H,5-6H2.

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

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine has a molecular weight of 600.34 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]pyrazol-1-yl]propyl]pyridine is sourced from PubChem (CID 167422513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).