1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

C29H27F2N7O4 — CID 135226436

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H27F2N7O4/c1-4-37-15-22(25(42-37)17-10-11-20(30)21(31)12-17)33-28(39)34-26-16(2)24(35-38(26)19-8-6-5-7-9-19)18-13-23-27(32-14-18)36(3)29(40)41-23/h5-14,22,25H,4,15H2,1-3H3,(H2,33,34,39)/t22-,25+/m1/s1
InChIKeyMVUSNKDUHMSRQS-RDGATRHJSA-N
MW575.58 g/mol
LogP4.46
Rot. Bonds6

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226436) has the molecular formula C29H27F2N7O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226436
Molecular FormulaC29H27F2N7O4
Molecular Weight575.58 g/mol
Exact Mass575.21
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H27F2N7O4/c1-4-37-15-22(25(42-37)17-10-11-20(30)21(31)12-17)33-28(39)34-26-16(2)24(35-38(26)19-8-6-5-7-9-19)18-13-23-27(32-14-18)36(3)29(40)41-23/h5-14,22,25H,4,15H2,1-3H3,(H2,33,34,39)/t22-,25+/m1/s1
InChIKeyMVUSNKDUHMSRQS-RDGATRHJSA-N
XLogP4.46
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

US10640495, Example I-639
CID 135230381
US10640495, Example I-258
CID 135230729
1-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 46197980
US10323022, Example 446
CID 71015432
US9896435, Example 6
CID 76284966
US9896435, Example 8
CID 76284968
1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044681
US10640495, Example I-122
CID 135226265
US10640495, Example I-123
CID 135226266
US10640495, Example I-449
CID 135226411
US10640495, Example I-475
CID 135226413
US10640495, Example I-218
CID 135230311

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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135226436) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is MVUSNKDUHMSRQS-RDGATRHJSA-N. The full InChI is InChI=1S/C29H27F2N7O4/c1-4-37-15-22(25(42-37)17-10-11-20(30)21(31)12-17)33-28(39)34-26-16(2)24(35-38(26)19-8-6-5-7-9-19)18-13-23-27(32-14-18)36(3)29(40)41-23/h5-14,22,25H,4,15H2,1-3H3,(H2,33,34,39)/t22-,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-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 575.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-methyl-2-oxo-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).