[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

C22H25F3N6O3 — CID 166692323

IUPAC[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
SMILESCCN1CN(c2cc(OC(C)C(F)(F)F)c3c(Oc4cn(C)nc4C)nccc3c2)N=C1CO
InChIInChI=1S/C22H25F3N6O3/c1-5-30-12-31(28-19(30)11-32)16-8-15-6-7-26-21(34-18-10-29(4)27-13(18)2)20(15)17(9-16)33-14(3)22(23,24)25/h6-10,14,32H,5,11-12H2,1-4H3
InChIKeyGCRBWDPFJGYYRO-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.80
Rot. Bonds7

About [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (PubChem CID 166692323) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
PubChem CID166692323
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
SMILESCCN1CN(c2cc(OC(C)C(F)(F)F)c3c(Oc4cn(C)nc4C)nccc3c2)N=C1CO
InChIInChI=1S/C22H25F3N6O3/c1-5-30-12-31(28-19(30)11-32)16-8-15-6-7-26-21(34-18-10-29(4)27-13(18)2)20(15)17(9-16)33-14(3)22(23,24)25/h6-10,14,32H,5,11-12H2,1-4H3
InChIKeyGCRBWDPFJGYYRO-UHFFFAOYSA-N
XLogP3.80
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (CID 166692323) is [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is CCN1CN(c2cc(OC(C)C(F)(F)F)c3c(Oc4cn(C)nc4C)nccc3c2)N=C1CO.
What is the InChIKey of [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?
The InChIKey is GCRBWDPFJGYYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-5-30-12-31(28-19(30)11-32)16-8-15-6-7-26-21(34-18-10-29(4)27-13(18)2)20(15)17(9-16)33-14(3)22(23,24)25/h6-10,14,32H,5,11-12H2,1-4H3.
What are the key properties of [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?
[2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol has a molecular weight of 478.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-dimethylpyrazol-4-yl)oxy-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 166692323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).