2-[1-[(3-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

C23H21ClF3N5O5 — CID 166517615

About 2-[1-[(3-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-[1-[(3-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 166517615) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 2-[1-[(3-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-[1-[(3-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: 166517615
• Molecular Formula: C23H21ClF3N5O5
• Molecular Weight: 539.90 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[1-[(3-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(Oc4ccnc(OC)c4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C23H21ClF3N5O5/c1-4-31-17(11-33)30-32(22(31)34)14-9-13-5-7-28-20(37-15-6-8-29-21(35-3)19(15)24)18(13)16(10-14)36-12(2)23(25,26)27/h5-10,12,33H,4,11H2,1-3H3/t12-/m0/s1
• InChIKey: VCHYRVVCQJUXHB-LBPRGKRZSA-N
• XLogP: 4.27
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-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-[1-[(3-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 166517615) is 2-[1-[(3-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-[1-[(3-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-[1-[(3-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(Oc4ccnc(OC)c4Cl)nccc3c2)c1=O.

What is the InChIKey of 2-[1-[(3-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 VCHYRVVCQJUXHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c1-4-31-17(11-33)30-32(22(31)34)14-9-13-5-7-28-20(37-15-6-8-29-21(35-3)19(15)24)18(13)16(10-14)36-12(2)23(25,26)27/h5-10,12,33H,4,11H2,1-3H3/t12-/m0/s1.

What are the key properties of 2-[1-[(3-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-[1-[(3-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 539.90 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-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 166517615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).