1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one

C33H35F2N7O4 — CID 147748001

About 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147748001) has the molecular formula C33H35F2N7O4 and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 147748001
• Molecular Formula: C33H35F2N7O4
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.27
• IUPAC Name: 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC5CC(C4)O5)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
• InChI: InChI=1S/C33H35F2N7O4/c1-20-29(12-25(43)10-22-17-41(8-9-44-2)46-31(22)21-11-28(34)32(35)36-14-21)42(24-6-4-3-5-7-24)39-30(20)23-15-37-33(38-16-23)40-18-26-13-27(19-40)45-26/h3-7,11,14-16,22,26-27,31H,8-10,12-13,17-19H2,1-2H3/t22-,26?,27?,31+/m1/s1
• InChIKey: HBQPEPJYZKDPQQ-RHMWCPSLSA-N
• XLogP: 4.04
• TPSA: 107.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one (CID 147748001) is 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC5CC(C4)O5)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is HBQPEPJYZKDPQQ-RHMWCPSLSA-N. The full InChI is InChI=1S/C33H35F2N7O4/c1-20-29(12-25(43)10-22-17-41(8-9-44-2)46-31(22)21-11-28(34)32(35)36-14-21)42(24-6-4-3-5-7-24)39-30(20)23-15-37-33(38-16-23)40-18-26-13-27(19-40)45-26/h3-7,11,14-16,22,26-27,31H,8-10,12-13,17-19H2,1-2H3/t22-,26?,27?,31+/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one?

1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 631.68 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147748001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).