ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C24H18F3N7O3 — CID 59353249

IUPACethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)OCC)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C24H18F3N7O3/c1-4-37-22(35)15-7-14(11-29-12-15)19-13-30-23(31-17-8-16(28-2)9-18(10-17)36-3)32-21(19)34-6-5-20(33-34)24(25,26)27/h5-13H,4H2,1,3H3,(H,30,31,32)
InChIKeyJJODGMIYHOXFSA-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.22
Rot. Bonds7

About ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353249) has the molecular formula C24H18F3N7O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353249
Molecular FormulaC24H18F3N7O3
Molecular Weight509.45 g/mol
Exact Mass509.14
IUPAC Nameethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)OCC)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C24H18F3N7O3/c1-4-37-22(35)15-7-14(11-29-12-15)19-13-30-23(31-17-8-16(28-2)9-18(10-17)36-3)32-21(19)34-6-5-20(33-34)24(25,26)27/h5-13H,4H2,1,3H3,(H,30,31,32)
InChIKeyJJODGMIYHOXFSA-UHFFFAOYSA-N
XLogP5.22
TPSA108.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353249) is ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is [C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)OCC)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is JJODGMIYHOXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O3/c1-4-37-22(35)15-7-14(11-29-12-15)19-13-30-23(31-17-8-16(28-2)9-18(10-17)36-3)32-21(19)34-6-5-20(33-34)24(25,26)27/h5-13H,4H2,1,3H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 509.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).