ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate

C26H25F3N6O4 — CID 86580571

IUPACethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C)c2F)ncc1OC
InChIInChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33)
InChIKeyGCVMXSOKVYMCOA-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.84
Rot. Bonds10

About ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 86580571) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID86580571
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Nameethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C)c2F)ncc1OC
InChIInChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33)
InChIKeyGCVMXSOKVYMCOA-UHFFFAOYSA-N
XLogP4.84
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 86580571) is ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C)c2F)ncc1OC.
What is the InChIKey of ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is GCVMXSOKVYMCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33).
What are the key properties of ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 542.52 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 86580571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).