1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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

C29H28F2N8O5 — CID 135226266

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N8O5/c1-16-23(17-12-22-27(33-13-17)37(2)29(41)43-22)36-39(19-7-5-4-6-8-19)26(16)35-28(40)34-21-15-38(9-10-42-3)44-24(21)18-11-20(30)25(31)32-14-18/h4-8,11-14,21,24H,9-10,15H2,1-3H3,(H2,34,35,40)/t21-,24+/m1/s1
InChIKeyAXYRBCVZJBHAQS-QPPBQGQZSA-N
MW606.59 g/mol
LogP3.49
Rot. Bonds8

About 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 135226266) has the molecular formula C29H28F2N8O5 and a molecular weight of 606.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 CID135226266
Molecular FormulaC29H28F2N8O5
Molecular Weight606.59 g/mol
Exact Mass606.22
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H28F2N8O5/c1-16-23(17-12-22-27(33-13-17)37(2)29(41)43-22)36-39(19-7-5-4-6-8-19)26(16)35-28(40)34-21-15-38(9-10-42-3)44-24(21)18-11-20(30)25(31)32-14-18/h4-8,11-14,21,24H,9-10,15H2,1-3H3,(H2,34,35,40)/t21-,24+/m1/s1
InChIKeyAXYRBCVZJBHAQS-QPPBQGQZSA-N
XLogP3.49
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 135226266) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)oc(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 AXYRBCVZJBHAQS-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H28F2N8O5/c1-16-23(17-12-22-27(33-13-17)37(2)29(41)43-22)36-39(19-7-5-4-6-8-19)26(16)35-28(40)34-21-15-38(9-10-42-3)44-24(21)18-11-20(30)25(31)32-14-18/h4-8,11-14,21,24H,9-10,15H2,1-3H3,(H2,34,35,40)/t21-,24+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 606.59 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-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 135226266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).