ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate

C19H16F2N6O3 — CID 122520913

About ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate

ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 122520913) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
• PubChem CID: 122520913
• Molecular Formula: C19H16F2N6O3
• Molecular Weight: 414.37 g/mol
• Exact Mass: 414.13
• IUPAC Name: ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(Nc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2F)n[nH]1
• InChI: InChI=1S/C19H16F2N6O3/c1-3-29-19(28)12-7-14(27-26-12)25-17-16(21)18(23-8-22-17)30-13-5-4-11-10(15(13)20)6-9(2)24-11/h4-8,24H,3H2,1-2H3,(H2,22,23,25,26,27)
• InChIKey: ZXFBGMXVPCESLM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.37
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?

The IUPAC name of ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate (CID 122520913) is ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?

The canonical SMILES for ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(Nc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2F)n[nH]1.

What is the InChIKey of ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?

The InChIKey is ZXFBGMXVPCESLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c1-3-29-19(28)12-7-14(27-26-12)25-17-16(21)18(23-8-22-17)30-13-5-4-11-10(15(13)20)6-9(2)24-11/h4-8,24H,3H2,1-2H3,(H2,22,23,25,26,27).

What are the key properties of ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate?

ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 122520913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).