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

C25H27F3N6O6S — CID 67057170

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

methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057170) has the molecular formula C25H27F3N6O6S and a molecular weight of 596.59 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• PubChem CID: 67057170
• Molecular Formula: C25H27F3N6O6S
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.17
• IUPAC Name: methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(CNCCOC)s2)c1C(=O)OC
• InChI: InChI=1S/C25H27F3N6O6S/c1-5-31-24(37)34-20-18(23(36)40-4)17(15(11-32-20)13-8-14(10-30-9-13)22(35)39-3)21-33-19(25(26,27)28)16(41-21)12-29-6-7-38-2/h8-11,29H,5-7,12H2,1-4H3,(H2,31,32,34,37)
• InChIKey: TUSCUBIADSLIGI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057170) is methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)c(CNCCOC)s2)c1C(=O)OC.

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

The InChIKey is TUSCUBIADSLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O6S/c1-5-31-24(37)34-20-18(23(36)40-4)17(15(11-32-20)13-8-14(10-30-9-13)22(35)39-3)21-33-19(25(26,27)28)16(41-21)12-29-6-7-38-2/h8-11,29H,5-7,12H2,1-4H3,(H2,31,32,34,37).

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

methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 596.59 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).