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

C31H31F2N7O3 — CID 135230632

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230632) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-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-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230632
• Molecular Formula: C31H31F2N7O3
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.25
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(cnn4C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C31H31F2N7O3/c1-19-28(20-10-12-27-22(15-20)17-34-38(27)2)37-40(23-7-5-4-6-8-23)30(19)36-31(41)35-26-18-39(13-14-42-3)43-29(26)21-9-11-24(32)25(33)16-21/h4-12,15-17,26,29H,13-14,18H2,1-3H3,(H2,35,36,41)/t26-,29+/m1/s1
• InChIKey: RXSFFZVZXJXPMI-UHSQPCAPSA-N
• XLogP: 5.14
• TPSA: 98.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.14
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-3-(1-methylindazol-5-yl)-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-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230632) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-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-[4-methyl-3-(1-methylindazol-5-yl)-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-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(cnn4C)c3)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-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is RXSFFZVZXJXPMI-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-19-28(20-10-12-27-22(15-20)17-34-38(27)2)37-40(23-7-5-4-6-8-23)30(19)36-31(41)35-26-18-39(13-14-42-3)43-29(26)21-9-11-24(32)25(33)16-21/h4-12,15-17,26,29H,13-14,18H2,1-3H3,(H2,35,36,41)/t26-,29+/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-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 587.63 g/mol, XLogP of 5.14, 8 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-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).