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

C24H22FN7O5S — CID 67057594

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

methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057594) has the molecular formula C24H22FN7O5S and a molecular weight of 539.55 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• PubChem CID: 67057594
• Molecular Formula: C24H22FN7O5S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.14
• IUPAC Name: methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
• SMILES: CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2F)c(-c2nc(-c3cnn(C)c3)cs2)c1C(=O)OC
• InChI: InChI=1S/C24H22FN7O5S/c1-5-26-24(35)31-20-18(23(34)37-4)17(21-30-16(11-38-21)13-8-29-32(2)10-13)15(9-28-20)14-6-12(22(33)36-3)7-27-19(14)25/h6-11H,5H2,1-4H3,(H2,26,28,31,35)
• InChIKey: CNWFTMZLTCMOFZ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 150.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057594) is methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2F)c(-c2nc(-c3cnn(C)c3)cs2)c1C(=O)OC.

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

The InChIKey is CNWFTMZLTCMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O5S/c1-5-26-24(35)31-20-18(23(34)37-4)17(21-30-16(11-38-21)13-8-29-32(2)10-13)15(9-28-20)14-6-12(22(33)36-3)7-27-19(14)25/h6-11H,5H2,1-4H3,(H2,26,28,31,35).

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

methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 539.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(ethylcarbamoylamino)-5-(2-fluoro-5-methoxycarbonyl-3-pyridinyl)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).