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

C35H34F2N6O4 — CID 135230646

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea (PubChem CID 135230646) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea
• PubChem CID: 135230646
• Molecular Formula: C35H34F2N6O4
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.26
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OCc4ccccc4)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C35H34F2N6O4/c1-23-32(26-14-16-31(38-20-26)46-22-24-9-5-3-6-10-24)41-43(27-11-7-4-8-12-27)34(23)40-35(44)39-30-21-42(17-18-45-2)47-33(30)25-13-15-28(36)29(37)19-25/h3-16,19-20,30,33H,17-18,21-22H2,1-2H3,(H2,39,40,44)/t30-,33+/m1/s1
• InChIKey: XWCFCVBWBFQOQX-NDKRRWIDSA-N
• XLogP: 6.22
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	6.22
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-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea (CID 135230646) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OCc4ccccc4)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-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea?

The InChIKey is XWCFCVBWBFQOQX-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H34F2N6O4/c1-23-32(26-14-16-31(38-20-26)46-22-24-9-5-3-6-10-24)41-43(27-11-7-4-8-12-27)34(23)40-35(44)39-30-21-42(17-18-45-2)47-33(30)25-13-15-28(36)29(37)19-25/h3-16,19-20,30,33H,17-18,21-22H2,1-2H3,(H2,39,40,44)/t30-,33+/m1/s1.

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea has a molecular weight of 640.69 g/mol, XLogP of 6.22, 11 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-[4-methyl-1-phenyl-3-(6-phenylmethoxy-3-pyridinyl)pyrazol-5-yl]urea is sourced from PubChem (CID 135230646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).