ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C23H20ClF3N6O3 — CID 70900947

IUPACethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(Cl)cc(OC)c3)nc2N2C=CC(C(F)(F)F)N2)c1
InChIInChI=1S/C23H20ClF3N6O3/c1-3-36-21(34)14-6-13(10-28-11-14)18-12-29-22(30-16-7-15(24)8-17(9-16)35-2)31-20(18)33-5-4-19(32-33)23(25,26)27/h4-12,19,32H,3H2,1-2H3,(H,29,30,31)
InChIKeyDLFVGFVEIGFKFX-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.89
Rot. Bonds7

About ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 70900947) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID70900947
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Nameethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3cc(Cl)cc(OC)c3)nc2N2C=CC(C(F)(F)F)N2)c1
InChIInChI=1S/C23H20ClF3N6O3/c1-3-36-21(34)14-6-13(10-28-11-14)18-12-29-22(30-16-7-15(24)8-17(9-16)35-2)31-20(18)33-5-4-19(32-33)23(25,26)27/h4-12,19,32H,3H2,1-2H3,(H,29,30,31)
InChIKeyDLFVGFVEIGFKFX-UHFFFAOYSA-N
XLogP4.89
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 70900947) is ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(Cl)cc(OC)c3)nc2N2C=CC(C(F)(F)F)N2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is DLFVGFVEIGFKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c1-3-36-21(34)14-6-13(10-28-11-14)18-12-29-22(30-16-7-15(24)8-17(9-16)35-2)31-20(18)33-5-4-19(32-33)23(25,26)27/h4-12,19,32H,3H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 520.90 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-5-methoxyanilino)-4-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 70900947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).