N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C29H32F2N6O3 — CID 169287099

About N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 169287099) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 169287099
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ccn2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C29H32F2N6O3/c1-4-29(38)34-23-17-24(27(39-3)18-26(23)36-10-8-35(2)9-11-36)33-28-16-22(5-7-32-28)37-25(6-12-40-37)19-13-20(30)15-21(31)14-19/h4-5,7,13-18,25H,1,6,8-12H2,2-3H3,(H,32,33)(H,34,38)
• InChIKey: GXGQUANAPZKUQD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 169287099) is N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cc(F)cc(F)c3)ccn2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is GXGQUANAPZKUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-4-29(38)34-23-17-24(27(39-3)18-26(23)36-10-8-35(2)9-11-36)33-28-16-22(5-7-32-28)37-25(6-12-40-37)19-13-20(30)15-21(31)14-19/h4-5,7,13-18,25H,1,6,8-12H2,2-3H3,(H,32,33)(H,34,38).

What are the key properties of N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 550.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 169287099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).