2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C27H28F2N4O4 — CID 75237587

About 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 75237587) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 75237587
• Molecular Formula: C27H28F2N4O4
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• SMILES: CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2c(F)cccc2F)CC1
• InChI: InChI=1S/C27H28F2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34)
• InChIKey: WMHNBIPAVSTBNH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 75237587) is 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2c(F)cccc2F)CC1.

What is the InChIKey of 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The InChIKey is WMHNBIPAVSTBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34).

What are the key properties of 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).