1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea

C29H35F2N7O4 — CID 135226475

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(=O)N3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H35F2N7O4/c1-4-37-17-24(26(42-37)20-10-11-22(30)23(31)16-20)32-29(40)33-27-19(2)28(34-38(27)21-8-6-5-7-9-21)41-18-25(39)36-14-12-35(3)13-15-36/h5-11,16,24,26H,4,12-15,17-18H2,1-3H3,(H2,32,33,40)/t24-,26+/m1/s1
InChIKeyOUOGOOBWFDTQPM-RSXGOPAZSA-N
MW583.64 g/mol
LogP3.11
Rot. Bonds8

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226475) has the molecular formula C29H35F2N7O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID135226475
Molecular FormulaC29H35F2N7O4
Molecular Weight583.64 g/mol
Exact Mass583.27
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(=O)N3CCN(C)CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H35F2N7O4/c1-4-37-17-24(26(42-37)20-10-11-22(30)23(31)16-20)32-29(40)33-27-19(2)28(34-38(27)21-8-6-5-7-9-21)41-18-25(39)36-14-12-35(3)13-15-36/h5-11,16,24,26H,4,12-15,17-18H2,1-3H3,(H2,32,33,40)/t24-,26+/m1/s1
InChIKeyOUOGOOBWFDTQPM-RSXGOPAZSA-N
XLogP3.11
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
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US10640495, Example I-639
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US10323022, Example 393
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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-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea (CID 135226475) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-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-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(=O)N3CCN(C)CC3)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-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is OUOGOOBWFDTQPM-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H35F2N7O4/c1-4-37-17-24(26(42-37)20-10-11-22(30)23(31)16-20)32-29(40)33-27-19(2)28(34-38(27)21-8-6-5-7-9-21)41-18-25(39)36-14-12-35(3)13-15-36/h5-11,16,24,26H,4,12-15,17-18H2,1-3H3,(H2,32,33,40)/t24-,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-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 583.64 g/mol, XLogP of 3.11, 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-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).