1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C29H33F2N7O4 — CID 135230504

About 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135230504) has the molecular formula C29H33F2N7O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135230504
• Molecular Formula: C29H33F2N7O4
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.26
• IUPAC Name: 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
• InChI: InChI=1S/C29H33F2N7O4/c1-18-25(20-9-11-36(12-10-20)19(2)39)35-38(22-7-5-4-6-8-22)28(18)34-29(40)33-24-17-37(13-14-41-3)42-26(24)21-15-23(30)27(31)32-16-21/h4-9,15-16,24,26H,10-14,17H2,1-3H3,(H2,33,34,40)/t24-,26+/m1/s1
• InChIKey: YOGIRXKUEMQKIV-RSXGOPAZSA-N
• XLogP: 3.61
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The IUPAC name of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135230504) is 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

What is the SMILES notation for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The canonical SMILES for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3=CCN(C(C)=O)CC3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.

What is the InChIKey of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

The InChIKey is YOGIRXKUEMQKIV-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H33F2N7O4/c1-18-25(20-9-11-36(12-10-20)19(2)39)35-38(22-7-5-4-6-8-22)28(18)34-29(40)33-24-17-37(13-14-41-3)42-26(24)21-15-23(30)27(31)32-16-21/h4-9,15-16,24,26H,10-14,17H2,1-3H3,(H2,33,34,40)/t24-,26+/m1/s1.

What are the key properties of 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?

1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 581.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135230504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).