1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

C29H29FN8O5 — CID 135226327

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(=O)on4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H29FN8O5/c1-17-24(19-13-21-27(32-15-19)36(2)43-28(21)39)35-38(20-7-5-4-6-8-20)26(17)34-29(40)33-22-16-37(11-12-41-3)42-25(22)18-9-10-31-23(30)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,33,34,40)/t22-,25+/m1/s1
InChIKeyFIPJNCKVOJWYSE-RDGATRHJSA-N
MW588.60 g/mol
LogP3.35
Rot. Bonds8

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226327) has the molecular formula C29H29FN8O5 and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226327
Molecular FormulaC29H29FN8O5
Molecular Weight588.60 g/mol
Exact Mass588.22
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(=O)on4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H29FN8O5/c1-17-24(19-13-21-27(32-15-19)36(2)43-28(21)39)35-38(20-7-5-4-6-8-20)26(17)34-29(40)33-22-16-37(11-12-41-3)42-25(22)18-9-10-31-23(30)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,33,34,40)/t22-,25+/m1/s1
InChIKeyFIPJNCKVOJWYSE-RDGATRHJSA-N
XLogP3.35
TPSA141.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 53.35
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-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226327) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(=O)on4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is FIPJNCKVOJWYSE-RDGATRHJSA-N. The full InChI is InChI=1S/C29H29FN8O5/c1-17-24(19-13-21-27(32-15-19)36(2)43-28(21)39)35-38(20-7-5-4-6-8-20)26(17)34-29(40)33-22-16-37(11-12-41-3)42-25(22)18-9-10-31-23(30)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,33,34,40)/t22-,25+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 588.60 g/mol, XLogP of 3.35, 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-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-oxo-[1,2]oxazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).