ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

C24H21F3N6O5S — CID 59353840

About ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353840) has the molecular formula C24H21F3N6O5S and a molecular weight of 562.53 g/mol. Its IUPAC name is ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• PubChem CID: 59353840
• Molecular Formula: C24H21F3N6O5S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.12
• IUPAC Name: ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cnc(Nc3cc(OC)cc(S(C)(=O)=O)c3)nc2-n2ccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C24H21F3N6O5S/c1-4-38-22(34)15-7-14(11-28-12-15)19-13-29-23(31-21(19)33-6-5-20(32-33)24(25,26)27)30-16-8-17(37-2)10-18(9-16)39(3,35)36/h5-13H,4H2,1-3H3,(H,29,30,31)
• InChIKey: LSSNTRXGPZRUNZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 138.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353840) is ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3cc(OC)cc(S(C)(=O)=O)c3)nc2-n2ccc(C(F)(F)F)n2)c1.

What is the InChIKey of ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

The InChIKey is LSSNTRXGPZRUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O5S/c1-4-38-22(34)15-7-14(11-28-12-15)19-13-29-23(31-21(19)33-6-5-20(32-33)24(25,26)27)30-16-8-17(37-2)10-18(9-16)39(3,35)36/h5-13H,4H2,1-3H3,(H,29,30,31).

What are the key properties of ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?

ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 562.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3-methoxy-5-methylsulfonylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).