N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C35H42F2N8O3 — CID 155696095

About N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696095) has the molecular formula C35H42F2N8O3 and a molecular weight of 660.77 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696095
• Molecular Formula: C35H42F2N8O3
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.33
• IUPAC Name: N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CN3CC)CC1
• InChI: InChI=1S/C35H42F2N8O3/c1-4-35(46)41-28-16-29(40-33-18-34(39-21-38-33)45-30(8-11-48-45)22-12-23(36)14-24(37)13-22)32(47-3)17-31(28)43-9-6-25(7-10-43)44-20-26-15-27(44)19-42(26)5-2/h4,12-14,16-18,21,25-27,30H,1,5-11,15,19-20H2,2-3H3,(H,41,46)(H,38,39,40)/t26-,27-,30-/m1/s1
• InChIKey: MNIJCXMOTBTTLA-YCVRVPNXSA-N
• XLogP: 5.26
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155696095) is N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CN3CC)CC1.

What is the InChIKey of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MNIJCXMOTBTTLA-YCVRVPNXSA-N. The full InChI is InChI=1S/C35H42F2N8O3/c1-4-35(46)41-28-16-29(40-33-18-34(39-21-38-33)45-30(8-11-48-45)22-12-23(36)14-24(37)13-22)32(47-3)17-31(28)43-9-6-25(7-10-43)44-20-26-15-27(44)19-42(26)5-2/h4,12-14,16-18,21,25-27,30H,1,5-11,15,19-20H2,2-3H3,(H,41,46)(H,38,39,40)/t26-,27-,30-/m1/s1.

What are the key properties of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 660.77 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).