4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one

C29H28ClFN4O5 — CID 147283184

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one (PubChem CID 147283184) has the molecular formula C29H28ClFN4O5 and a molecular weight of 567.02 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
• PubChem CID: 147283184
• Molecular Formula: C29H28ClFN4O5
• Molecular Weight: 567.02 g/mol
• Exact Mass: 566.17
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncn[nH]1
• InChI: InChI=1S/C29H28ClFN4O5/c1-38-24-9-10-26(34-28(24)18-3-7-21(31)20(30)13-18)29(37,19-5-6-19)12-11-22(36)17-4-8-23(25(14-17)39-2)40-15-27-32-16-33-35-27/h3-4,7-10,13-14,16,19,37H,5-6,11-12,15H2,1-2H3,(H,32,33,35)
• InChIKey: CSSHHLJZPPOURW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 119.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one?

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one (CID 147283184) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one.

What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one?

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncn[nH]1.

What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one?

The InChIKey is CSSHHLJZPPOURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O5/c1-38-24-9-10-26(34-28(24)18-3-7-21(31)20(30)13-18)29(37,19-5-6-19)12-11-22(36)17-4-8-23(25(14-17)39-2)40-15-27-32-16-33-35-27/h3-4,7-10,13-14,16,19,37H,5-6,11-12,15H2,1-2H3,(H,32,33,35).

What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one?

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one has a molecular weight of 567.02 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one is sourced from PubChem (CID 147283184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).