4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile

C24H18F5N5O4 — CID 175345902

IUPAC4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile
SMILESCCn1c(CO)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)cc(C#N)cc4F)nccc3c2)c1=O
InChIInChI=1S/C24H18F5N5O4/c1-2-33-19(11-35)32-34(24(33)36)14-7-13-3-4-31-23(20(13)17(8-14)37-18(9-25)22(28)29)38-21-15(26)5-12(10-30)6-16(21)27/h3-8,18,22,35H,2,9,11H2,1H3
InChIKeyVEOKFZQDHVNKCU-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.02
Rot. Bonds9

About 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile

4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile (PubChem CID 175345902) has the molecular formula C24H18F5N5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile
PubChem CID175345902
Molecular FormulaC24H18F5N5O4
Molecular Weight535.43 g/mol
Exact Mass535.13
IUPAC Name4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile
SMILESCCn1c(CO)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)cc(C#N)cc4F)nccc3c2)c1=O
InChIInChI=1S/C24H18F5N5O4/c1-2-33-19(11-35)32-34(24(33)36)14-7-13-3-4-31-23(20(13)17(8-14)37-18(9-25)22(28)29)38-21-15(26)5-12(10-30)6-16(21)27/h3-8,18,22,35H,2,9,11H2,1H3
InChIKeyVEOKFZQDHVNKCU-UHFFFAOYSA-N
XLogP4.02
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(2,4-dimethyl-3-pyridinyl)oxy]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 175386032
2-[1-(2-chloro-6-fluorophenyl)sulfanyl-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 175345883
2-[1-(2-chloro-6-fluoro-3-hydroxyphenoxy)-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704240
methyl 2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoate
CID 175345996
2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166704175
4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpropoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
CID 166517733
4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692331
4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692315
2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166869876
N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642178
2-[(2Z,4E)-2-chloro-4-fluorohexa-2,4-dien-3-yl]-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 177280060
4-[4-ethyl-5-oxo-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381421

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile?
The IUPAC name of 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile (CID 175345902) is 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile is CCn1c(CO)nn(-c2cc(OC(CF)C(F)F)c3c(Oc4c(F)cc(C#N)cc4F)nccc3c2)c1=O.
What is the InChIKey of 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile?
The InChIKey is VEOKFZQDHVNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O4/c1-2-33-19(11-35)32-34(24(33)36)14-7-13-3-4-31-23(20(13)17(8-14)37-18(9-25)22(28)29)38-21-15(26)5-12(10-30)6-16(21)27/h3-8,18,22,35H,2,9,11H2,1H3.
What are the key properties of 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile?
4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile has a molecular weight of 535.43 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 175345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).