2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid

C31H33ClF2N4O2 — CID 145244581

About 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid

2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid (PubChem CID 145244581) has the molecular formula C31H33ClF2N4O2 and a molecular weight of 567.08 g/mol. Its IUPAC name is 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid
• PubChem CID: 145244581
• Molecular Formula: C31H33ClF2N4O2
• Molecular Weight: 567.08 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid
• SMILES: CC/C=C/C(=C\N=C(/C)C1CCN(CC(=O)O)CC1)c1cc2c(NCc3ccccc3F)c(Cl)cnc2cc1F
• InChI: InChI=1S/C31H33ClF2N4O2/c1-3-4-7-22(16-35-20(2)21-10-12-38(13-11-21)19-30(39)40)24-14-25-29(15-28(24)34)36-18-26(32)31(25)37-17-23-8-5-6-9-27(23)33/h4-9,14-16,18,21H,3,10-13,17,19H2,1-2H3,(H,36,37)(H,39,40)/b7-4+,22-16+,35-20+
• InChIKey: KHQAIGDLPXQXFL-UBDMBRKKSA-N
• XLogP: 7.34
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.08
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid (CID 145244581) is 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid is CC/C=C/C(=C\N=C(/C)C1CCN(CC(=O)O)CC1)c1cc2c(NCc3ccccc3F)c(Cl)cnc2cc1F.

What is the InChIKey of 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid?

The InChIKey is KHQAIGDLPXQXFL-UBDMBRKKSA-N. The full InChI is InChI=1S/C31H33ClF2N4O2/c1-3-4-7-22(16-35-20(2)21-10-12-38(13-11-21)19-30(39)40)24-14-25-29(15-28(24)34)36-18-26(32)31(25)37-17-23-8-5-6-9-27(23)33/h4-9,14-16,18,21H,3,10-13,17,19H2,1-2H3,(H,36,37)(H,39,40)/b7-4+,22-16+,35-20+.

What are the key properties of 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid?

2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid has a molecular weight of 567.08 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-[(1E,3E)-2-[3-chloro-7-fluoro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]hexa-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 145244581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).