methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate

C27H35FN4O4 — CID 129024052

About methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate

methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate (PubChem CID 129024052) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
• PubChem CID: 129024052
• Molecular Formula: C27H35FN4O4
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.26
• IUPAC Name: methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(C2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C27H35FN4O4/c1-16(2)23(29)22-20(17-11-13-32(14-12-17)26(34)36-27(3,4)5)15-21(25(33)35-6)31-24(22)30-19-9-7-18(28)8-10-19/h7-10,15-17,29H,11-14H2,1-6H3,(H,30,31)/b29-23+
• InChIKey: YRKRYBTXNFYFML-BYNJWEBRSA-N
• XLogP: 5.89
• TPSA: 104.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate (CID 129024052) is methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate is [H]/N=C(/c1c(C2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C.

What is the InChIKey of methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?

The InChIKey is YRKRYBTXNFYFML-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-16(2)23(29)22-20(17-11-13-32(14-12-17)26(34)36-27(3,4)5)15-21(25(33)35-6)31-24(22)30-19-9-7-18(28)8-10-19/h7-10,15-17,29H,11-14H2,1-6H3,(H,30,31)/b29-23+.

What are the key properties of methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?

methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 129024052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).