3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid

C33H35F2N5O4 — CID 171535212

About 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid

3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid (PubChem CID 171535212) has the molecular formula C33H35F2N5O4 and a molecular weight of 603.67 g/mol. Its IUPAC name is 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid
• PubChem CID: 171535212
• Molecular Formula: C33H35F2N5O4
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.27
• IUPAC Name: 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccnc4C(=O)O)cc23)CC1
• InChI: InChI=1S/C33H35F2N5O4/c1-33(2,3)44-32(43)38-12-11-36-24-8-13-40(14-9-24)30-26-17-20(25-5-4-10-37-29(25)31(41)42)6-7-28(26)39-19-27(30)21-15-22(34)18-23(35)16-21/h4-7,10,15-19,24,36H,8-9,11-14H2,1-3H3,(H,38,43)(H,41,42)
• InChIKey: KZOBJBIZZIHFAS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid (CID 171535212) is 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCCNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccnc4C(=O)O)cc23)CC1.

What is the InChIKey of 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid?

The InChIKey is KZOBJBIZZIHFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O4/c1-33(2,3)44-32(43)38-12-11-36-24-8-13-40(14-9-24)30-26-17-20(25-5-4-10-37-29(25)31(41)42)6-7-28(26)39-19-27(30)21-15-22(34)18-23(35)16-21/h4-7,10,15-19,24,36H,8-9,11-14H2,1-3H3,(H,38,43)(H,41,42).

What are the key properties of 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid?

3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidin-1-yl]quinolin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171535212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).