2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C23H20Cl2F3N5O5 — CID 166517625

About 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166517625) has the molecular formula C23H20Cl2F3N5O5 and a molecular weight of 574.34 g/mol. Its IUPAC name is 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166517625
• Molecular Formula: C23H20Cl2F3N5O5
• Molecular Weight: 574.34 g/mol
• Exact Mass: 573.08
• IUPAC Name: 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cc(OC)ncc4Cl)nccc3c2Cl)c1=O
• InChI: InChI=1S/C23H20Cl2F3N5O5/c1-4-32-17(10-34)31-33(22(32)35)14-7-16(37-11(2)23(26,27)28)19-12(20(14)25)5-6-29-21(19)38-15-8-18(36-3)30-9-13(15)24/h5-9,11,34H,4,10H2,1-3H3/t11-/m0/s1
• InChIKey: KTFXOMPHVYDIDF-NSHDSACASA-N
• XLogP: 4.93
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.34
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166517625) is 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cc(OC)ncc4Cl)nccc3c2Cl)c1=O.

What is the InChIKey of 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is KTFXOMPHVYDIDF-NSHDSACASA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O5/c1-4-32-17(10-34)31-33(22(32)35)14-7-16(37-11(2)23(26,27)28)19-12(20(14)25)5-6-29-21(19)38-15-8-18(36-3)30-9-13(15)24/h5-9,11,34H,4,10H2,1-3H3/t11-/m0/s1.

What are the key properties of 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 574.34 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-[(5-chloro-2-methoxy-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166517625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).