2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C22H22F4N6O3 — CID 162364475

IUPAC2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4ccccc4)nn(C)c3c2F)c1=O
InChIInChI=1S/C22H22F4N6O3/c1-4-31-16(11-33)28-32(21(31)34)14-10-15(35-12(2)22(24,25)26)17-19(18(14)23)30(3)29-20(17)27-13-8-6-5-7-9-13/h5-10,12,33H,4,11H2,1-3H3,(H,27,29)
InChIKeyXUVKEYUZXFYSKB-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.65
Rot. Bonds7

About 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 162364475) has the molecular formula C22H22F4N6O3 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID162364475
Molecular FormulaC22H22F4N6O3
Molecular Weight494.45 g/mol
Exact Mass494.17
IUPAC Name2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4ccccc4)nn(C)c3c2F)c1=O
InChIInChI=1S/C22H22F4N6O3/c1-4-31-16(11-33)28-32(21(31)34)14-10-15(35-12(2)22(24,25)26)17-19(18(14)23)30(3)29-20(17)27-13-8-6-5-7-9-13/h5-10,12,33H,4,11H2,1-3H3,(H,27,29)
InChIKeyXUVKEYUZXFYSKB-UHFFFAOYSA-N
XLogP3.65
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 162364513
2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 162364476
2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166871896
4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469897
2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166871684
4-ethyl-2-[4-[(Z)-2-(2-ethyl-6-phosphanylphenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 170088487
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 154983968
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-[8-fluoro-4-(2-methylphenoxy)-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrido[3,4-d]pyridazin-7-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 166517693
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-carboxamide
CID 154642207
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 162364475) is 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4ccccc4)nn(C)c3c2F)c1=O.
What is the InChIKey of 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is XUVKEYUZXFYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O3/c1-4-31-16(11-33)28-32(21(31)34)14-10-15(35-12(2)22(24,25)26)17-19(18(14)23)30(3)29-20(17)27-13-8-6-5-7-9-13/h5-10,12,33H,4,11H2,1-3H3,(H,27,29).
What are the key properties of 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 494.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anilino-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 162364475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).