methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate

C24H18F4N4O2 — CID 118393580

IUPACmethyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C24H18F4N4O2/c1-32-9-8-19(31-32)16-11-20(18(25)12-17(16)24(26,27)28)30-21-10-15(23(33)34-2)13-29-22(21)14-6-4-3-5-7-14/h3-13,30H,1-2H3
InChIKeyDPEWAMUUOQMRIC-UHFFFAOYSA-N
MW470.43 g/mol
LogP5.84
Rot. Bonds5

About methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate

methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate (PubChem CID 118393580) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate
PubChem CID118393580
Molecular FormulaC24H18F4N4O2
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Namemethyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C24H18F4N4O2/c1-32-9-8-19(31-32)16-11-20(18(25)12-17(16)24(26,27)28)30-21-10-15(23(33)34-2)13-29-22(21)14-6-4-3-5-7-14/h3-13,30H,1-2H3
InChIKeyDPEWAMUUOQMRIC-UHFFFAOYSA-N
XLogP5.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate (CID 118393580) is methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate is COC(=O)c1cnc(-c2ccccc2)c(Nc2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate?
The InChIKey is DPEWAMUUOQMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2/c1-32-9-8-19(31-32)16-11-20(18(25)12-17(16)24(26,27)28)30-21-10-15(23(33)34-2)13-29-22(21)14-6-4-3-5-7-14/h3-13,30H,1-2H3.
What are the key properties of methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate?
methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate has a molecular weight of 470.43 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 118393580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).