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

C29H30F2N6O4 — CID 135226472

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3cc(=O)ccn3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H30F2N6O4/c1-4-36-16-25(26(41-36)19-10-11-23(30)24(31)14-19)32-29(39)33-27-18(2)28(34-37(27)20-8-6-5-7-9-20)40-17-21-15-22(38)12-13-35(21)3/h5-15,25-26H,4,16-17H2,1-3H3,(H2,32,33,39)/t25-,26+/m1/s1
InChIKeyRJFNKGLFXZWRMJ-FTJBHMTQSA-N
MW564.59 g/mol
LogP4.24
Rot. Bonds8

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226472) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID135226472
Molecular FormulaC29H30F2N6O4
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3cc(=O)ccn3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H30F2N6O4/c1-4-36-16-25(26(41-36)19-10-11-23(30)24(31)14-19)32-29(39)33-27-18(2)28(34-37(27)20-8-6-5-7-9-20)40-17-21-15-22(38)12-13-35(21)3/h5-15,25-26H,4,16-17H2,1-3H3,(H2,32,33,39)/t25-,26+/m1/s1
InChIKeyRJFNKGLFXZWRMJ-FTJBHMTQSA-N
XLogP4.24
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.24
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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-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
US10640495, Example I-31
CID 135226209
US10640495, Example I-344
CID 135226370
US10323022, Example 468
CID 71014532
US10323022, Example 565
CID 71015377
US10323022, Example 564
CID 71015378
US10323022, Example 393
CID 71015392
US10323022, Example 399
CID 71015412
US10323022, Example 392
CID 71015477
US10323022, Example 400
CID 71015489
US10323022, Example 470
CID 71015739
US10323022, Example 605
CID 71015857

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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea (CID 135226472) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3cc(=O)ccn3C)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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is RJFNKGLFXZWRMJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-4-36-16-25(26(41-36)19-10-11-23(30)24(31)14-19)32-29(39)33-27-18(2)28(34-37(27)20-8-6-5-7-9-20)40-17-21-15-22(38)12-13-35(21)3/h5-15,25-26H,4,16-17H2,1-3H3,(H2,32,33,39)/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-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 564.59 g/mol, XLogP of 4.24, 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-[(1-methyl-4-oxo-2-pyridinyl)methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).