1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

C29H30F2N6O4 — CID 135230634

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230634) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230634
• Molecular Formula: C29H30F2N6O4
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.23
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H30F2N6O4/c1-18-26(20-10-12-25(40-3)32-16-20)35-37(21-7-5-4-6-8-21)28(18)34-29(38)33-24-17-36(13-14-39-2)41-27(24)19-9-11-22(30)23(31)15-19/h4-12,15-16,24,27H,13-14,17H2,1-3H3,(H2,33,34,38)/t24-,27+/m1/s1
• InChIKey: JBQHWSINMPKEPH-SQHAQQRYSA-N
• XLogP: 4.65
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230634) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is JBQHWSINMPKEPH-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-18-26(20-10-12-25(40-3)32-16-20)35-37(21-7-5-4-6-8-21)28(18)34-29(38)33-24-17-36(13-14-39-2)41-27(24)19-9-11-22(30)23(31)15-19/h4-12,15-16,24,27H,13-14,17H2,1-3H3,(H2,33,34,38)/t24-,27+/m1/s1.

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 564.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).