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

C29H27F2N7O3 — CID 135226268

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

1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226268) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• PubChem CID: 135226268
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(C#N)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H27F2N7O3/c1-18-26(20-8-10-21(15-32)33-16-20)36-38(22-6-4-3-5-7-22)28(18)35-29(39)34-25-17-37(12-13-40-2)41-27(25)19-9-11-23(30)24(31)14-19/h3-11,14,16,25,27H,12-13,17H2,1-2H3,(H2,34,35,39)/t25-,27+/m1/s1
• InChIKey: ZXPMPYAABCLOHR-VPUSJEBWSA-N
• XLogP: 4.52
• TPSA: 117.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226268) is 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

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

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

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

The InChIKey is ZXPMPYAABCLOHR-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-18-26(20-8-10-21(15-32)33-16-20)36-38(22-6-4-3-5-7-22)28(18)35-29(39)34-25-17-37(12-13-40-2)41-27(25)19-9-11-23(30)24(31)14-19/h3-11,14,16,25,27H,12-13,17H2,1-2H3,(H2,34,35,39)/t25-,27+/m1/s1.

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

1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 559.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).