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

C24H23ClF3N5O4 — CID 166517705

IUPAC2-[1-[(3-chloro-2,5-dimethyl-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(C)cnc(C)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C24H23ClF3N5O4/c1-5-32-18(11-34)31-33(23(32)35)16-8-15-6-7-29-22(37-21-12(2)10-30-13(3)20(21)25)19(15)17(9-16)36-14(4)24(26,27)28/h6-10,14,34H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyUPCNDOJKFWIHSD-AWEZNQCLSA-N
MW537.93 g/mol
LogP4.88
Rot. Bonds7

About 2-[1-[(3-chloro-2,5-dimethyl-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-2,5-dimethyl-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 166517705) has the molecular formula C24H23ClF3N5O4 and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2,5-dimethyl-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 Name2-[1-[(3-chloro-2,5-dimethyl-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 CID166517705
Molecular FormulaC24H23ClF3N5O4
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name2-[1-[(3-chloro-2,5-dimethyl-4-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(C)cnc(C)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C24H23ClF3N5O4/c1-5-32-18(11-34)31-33(23(32)35)16-8-15-6-7-29-22(37-21-12(2)10-30-13(3)20(21)25)19(15)17(9-16)36-14(4)24(26,27)28/h6-10,14,34H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyUPCNDOJKFWIHSD-AWEZNQCLSA-N
XLogP4.88
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2,5-dimethyl-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-2,5-dimethyl-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 166517705) is 2-[1-[(3-chloro-2,5-dimethyl-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-2,5-dimethyl-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-2,5-dimethyl-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(Oc4c(C)cnc(C)c4Cl)nccc3c2)c1=O.
What is the InChIKey of 2-[1-[(3-chloro-2,5-dimethyl-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 UPCNDOJKFWIHSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-5-32-18(11-34)31-33(23(32)35)16-8-15-6-7-29-22(37-21-12(2)10-30-13(3)20(21)25)19(15)17(9-16)36-14(4)24(26,27)28/h6-10,14,34H,5,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[1-[(3-chloro-2,5-dimethyl-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-2,5-dimethyl-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 537.93 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2,5-dimethyl-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 166517705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).