ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C25H19ClFN7O2S — CID 59354191

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(-c3nccs3)cc2C)c1
InChIInChI=1S/C25H19ClFN7O2S/c1-3-36-24(35)16-9-15(11-28-12-16)18-13-30-25(31-17-4-5-20(27)19(26)10-17)32-22(18)34-14(2)8-21(33-34)23-29-6-7-37-23/h4-13H,3H2,1-2H3,(H,30,31,32)
InChIKeyXXVVMWGOIBHOJZ-UHFFFAOYSA-N
MW535.99 g/mol
LogP5.87
Rot. Bonds7

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354191) has the molecular formula C25H19ClFN7O2S and a molecular weight of 535.99 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354191
Molecular FormulaC25H19ClFN7O2S
Molecular Weight535.99 g/mol
Exact Mass535.10
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(-c3nccs3)cc2C)c1
InChIInChI=1S/C25H19ClFN7O2S/c1-3-36-24(35)16-9-15(11-28-12-16)18-13-30-25(31-17-4-5-20(27)19(26)10-17)32-22(18)34-14(2)8-21(33-34)23-29-6-7-37-23/h4-13H,3H2,1-2H3,(H,30,31,32)
InChIKeyXXVVMWGOIBHOJZ-UHFFFAOYSA-N
XLogP5.87
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354191) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(-c3nccs3)cc2C)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is XXVVMWGOIBHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O2S/c1-3-36-24(35)16-9-15(11-28-12-16)18-13-30-25(31-17-4-5-20(27)19(26)10-17)32-22(18)34-14(2)8-21(33-34)23-29-6-7-37-23/h4-13H,3H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 535.99 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).