N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide

C35H41F2N7O4 — CID 155137025

About N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155137025) has the molecular formula C35H41F2N7O4 and a molecular weight of 661.75 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155137025
• Molecular Formula: C35H41F2N7O4
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.32
• IUPAC Name: N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCC3COC(C3)C2)CC1
• InChI: InChI=1S/C35H41F2N7O4/c1-3-35(45)41-28-16-29(40-33-18-34(39-21-38-33)44-30(7-11-48-44)23-13-24(36)15-25(37)14-23)32(46-2)17-31(28)42-9-5-26(6-10-42)43-8-4-22-12-27(19-43)47-20-22/h3,13-18,21-22,26-27,30H,1,4-12,19-20H2,2H3,(H,41,45)(H,38,39,40)/t22?,27?,30-/m1/s1
• InChIKey: BGWFPQDNFYYLBR-STHVYQTBSA-N
• XLogP: 5.59
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	5.59
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]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 155137025) is N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]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]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)cc(F)c3)ncn2)c(OC)cc1N1CCC(N2CCC3COC(C3)C2)CC1.

What is the InChIKey of N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is BGWFPQDNFYYLBR-STHVYQTBSA-N. The full InChI is InChI=1S/C35H41F2N7O4/c1-3-35(45)41-28-16-29(40-33-18-34(39-21-38-33)44-30(7-11-48-44)23-13-24(36)15-25(37)14-23)32(46-2)17-31(28)42-9-5-26(6-10-42)43-8-4-22-12-27(19-43)47-20-22/h3,13-18,21-22,26-27,30H,1,4-12,19-20H2,2H3,(H,41,45)(H,38,39,40)/t22?,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]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 661.75 g/mol, XLogP of 5.59, 9 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]-4-methoxy-2-[4-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).