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

C29H36F2N6O3 — CID 135226479

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCN3CCCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H36F2N6O3/c1-3-36-19-25(26(40-36)21-12-13-23(30)24(31)18-21)32-29(38)33-27-20(2)28(34-37(27)22-10-5-4-6-11-22)39-17-9-16-35-14-7-8-15-35/h4-6,10-13,18,25-26H,3,7-9,14-17,19H2,1-2H3,(H2,32,33,38)/t25-,26+/m1/s1
InChIKeyBZERAKSCGUFULL-FTJBHMTQSA-N
MW554.64 g/mol
LogP4.82
Rot. Bonds10

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea (PubChem CID 135226479) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea
PubChem CID135226479
Molecular FormulaC29H36F2N6O3
Molecular Weight554.64 g/mol
Exact Mass554.28
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCN3CCCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H36F2N6O3/c1-3-36-19-25(26(40-36)21-12-13-23(30)24(31)18-21)32-29(38)33-27-20(2)28(34-37(27)22-10-5-4-6-11-22)39-17-9-16-35-14-7-8-15-35/h4-6,10-13,18,25-26H,3,7-9,14-17,19H2,1-2H3,(H2,32,33,38)/t25-,26+/m1/s1
InChIKeyBZERAKSCGUFULL-FTJBHMTQSA-N
XLogP4.82
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-pyrrolidin-1-ylpropoxy)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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea (CID 135226479) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)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-(3-pyrrolidin-1-ylpropoxy)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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCN3CCCC3)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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea?
The InChIKey is BZERAKSCGUFULL-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-3-36-19-25(26(40-36)21-12-13-23(30)24(31)18-21)32-29(38)33-27-20(2)28(34-37(27)22-10-5-4-6-11-22)39-17-9-16-35-14-7-8-15-35/h4-6,10-13,18,25-26H,3,7-9,14-17,19H2,1-2H3,(H2,32,33,38)/t25-,26+/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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea has a molecular weight of 554.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 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-(3-pyrrolidin-1-ylpropoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 135226479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).