methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C22H20F3N5O6S — CID 67057294

About methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057294) has the molecular formula C22H20F3N5O6S and a molecular weight of 539.49 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• PubChem CID: 67057294
• Molecular Formula: C22H20F3N5O6S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.11
• IUPAC Name: methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OC)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
• InChI: InChI=1S/C22H20F3N5O6S/c1-5-26-21(33)30-16-15(20(32)36-4)14(18-29-13(9-37-18)22(23,24)25)12(8-27-16)11-6-10(19(31)35-3)7-28-17(11)34-2/h6-9H,5H2,1-4H3,(H2,26,27,30,33)
• InChIKey: RLBDPDYGNLEERW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 141.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057294) is methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OC)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC.

What is the InChIKey of methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

The InChIKey is RLBDPDYGNLEERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O6S/c1-5-26-21(33)30-16-15(20(32)36-4)14(18-29-13(9-37-18)22(23,24)25)12(8-27-16)11-6-10(19(31)35-3)7-28-17(11)34-2/h6-9H,5H2,1-4H3,(H2,26,27,30,33).

What are the key properties of methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?

methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 539.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).