1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea

C28H34F2N6O3 — CID 135226458

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea (PubChem CID 135226458) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea
• PubChem CID: 135226458
• Molecular Formula: C28H34F2N6O3
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea
• SMILES: CCN1C[C@@H](NC(=O)Nc2c(C)c(OCCC3CCNC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H34F2N6O3/c1-3-35-17-24(25(39-35)20-9-10-22(29)23(30)15-20)32-28(37)33-26-18(2)27(38-14-12-19-11-13-31-16-19)34-36(26)21-7-5-4-6-8-21/h4-10,15,19,24-25,31H,3,11-14,16-17H2,1-2H3,(H2,32,33,37)/t19?,24-,25+/m1/s1
• InChIKey: NUGXYRRYIBPCQP-CFAJLAAASA-N
• XLogP: 4.34
• TPSA: 92.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea (CID 135226458) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(OCCC3CCNC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea?

The InChIKey is NUGXYRRYIBPCQP-CFAJLAAASA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-3-35-17-24(25(39-35)20-9-10-22(29)23(30)15-20)32-28(37)33-26-18(2)27(38-14-12-19-11-13-31-16-19)34-36(26)21-7-5-4-6-8-21/h4-10,15,19,24-25,31H,3,11-14,16-17H2,1-2H3,(H2,32,33,37)/t19?,24-,25+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea has a molecular weight of 540.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(2-pyrrolidin-3-ylethoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 135226458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).