ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate

C26H22F4N4O2 — CID 118393132

IUPACethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1
InChIInChI=1S/C26H22F4N4O2/c1-3-36-24(35)13-17-9-10-18(16-7-5-4-6-8-16)25(31-17)32-23-14-19(22-11-12-34(2)33-22)20(15-21(23)27)26(28,29)30/h4-12,14-15H,3,13H2,1-2H3,(H,31,32)
InChIKeyKDLKOPPKHCHVLD-UHFFFAOYSA-N
MW498.48 g/mol
LogP6.16
Rot. Bonds7

About ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate

ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate (PubChem CID 118393132) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate
PubChem CID118393132
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Nameethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1
InChIInChI=1S/C26H22F4N4O2/c1-3-36-24(35)13-17-9-10-18(16-7-5-4-6-8-16)25(31-17)32-23-14-19(22-11-12-34(2)33-22)20(15-21(23)27)26(28,29)30/h4-12,14-15H,3,13H2,1-2H3,(H,31,32)
InChIKeyKDLKOPPKHCHVLD-UHFFFAOYSA-N
XLogP6.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 68212658
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CID 18674035
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CID 57758336
Ethyl 2-[4-[[7-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]acetate
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(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 59353766
1-(3-Amino-1-methyl-4-{4-[3-(3-trifluoromethyl-phenyl)-ureido]-phenyl}-1H-pyrazolo[3,4-b]pyridin-6-yl)-cyclopropanecarboxylic acid ethyl ester
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate (CID 118393132) is ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)n1.
What is the InChIKey of ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate?
The InChIKey is KDLKOPPKHCHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-3-36-24(35)13-17-9-10-18(16-7-5-4-6-8-16)25(31-17)32-23-14-19(22-11-12-34(2)33-22)20(15-21(23)27)26(28,29)30/h4-12,14-15H,3,13H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate?
ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate has a molecular weight of 498.48 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-5-phenyl-2-pyridinyl]acetate is sourced from PubChem (CID 118393132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).