ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate

C31H34F2N6O2 — CID 162605284

About ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate

ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 162605284) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
• PubChem CID: 162605284
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(-c2ccc(N3CCC(/C=N/C)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccccc1)C1CC(F)(F)C1
• InChI: InChI=1S/C31H34F2N6O2/c1-3-41-30(40)25-15-24(21-9-10-26(36-19-21)39-13-11-20(12-14-39)18-35-2)27(28(34)22-16-31(32,33)17-22)29(38-25)37-23-7-5-4-6-8-23/h4-10,15,18-20,22,34H,3,11-14,16-17H2,1-2H3,(H,37,38)/b34-28+,35-18+
• InChIKey: XUSUSMKDQMPOEL-MZMQYBHOSA-N
• XLogP: 6.39
• TPSA: 103.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate (CID 162605284) is ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCC(/C=N/C)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccccc1)C1CC(F)(F)C1.

What is the InChIKey of ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?

The InChIKey is XUSUSMKDQMPOEL-MZMQYBHOSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-3-41-30(40)25-15-24(21-9-10-26(36-19-21)39-13-11-20(12-14-39)18-35-2)27(28(34)22-16-31(32,33)17-22)29(38-25)37-23-7-5-4-6-8-23/h4-10,15,18-20,22,34H,3,11-14,16-17H2,1-2H3,(H,37,38)/b34-28+,35-18+.

What are the key properties of ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?

ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 162605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).