ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate

C24H21F5N6O4 — CID 175206679

About ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate

ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate (PubChem CID 175206679) has the molecular formula C24H21F5N6O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate
• PubChem CID: 175206679
• Molecular Formula: C24H21F5N6O4
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.15
• IUPAC Name: ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate
• SMILES: CCOC(=O)C(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OC)C(F)(F)F
• InChI: InChI=1S/C24H21F5N6O4/c1-3-38-22(36)23(37-2,24(27,28)29)13-31-20-16(26)11-30-21(32-20)18-10-19(17-8-9-39-34-17)35(33-18)12-14-6-4-5-7-15(14)25/h4-11H,3,12-13H2,1-2H3,(H,30,31,32)
• InChIKey: STFSETAGMGCKJR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate?

The IUPAC name of ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate (CID 175206679) is ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate.

What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate?

The canonical SMILES for ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate is CCOC(=O)C(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(OC)C(F)(F)F.

What is the InChIKey of ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate?

The InChIKey is STFSETAGMGCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O4/c1-3-38-22(36)23(37-2,24(27,28)29)13-31-20-16(26)11-30-21(32-20)18-10-19(17-8-9-39-34-17)35(33-18)12-14-6-4-5-7-15(14)25/h4-11H,3,12-13H2,1-2H3,(H,30,31,32).

What are the key properties of ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate?

ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate has a molecular weight of 552.46 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate is sourced from PubChem (CID 175206679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).