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

C34H39FN10O3 — CID 135226383

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C4CCN(C)CC4)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C34H39FN10O3/c1-22-30(24-17-25-20-38-44(33(25)37-19-24)27-10-13-42(2)14-11-27)41-45(26-7-5-4-6-8-26)32(22)40-34(46)39-28-21-43(15-16-47-3)48-31(28)23-9-12-36-29(35)18-23/h4-9,12,17-20,27-28,31H,10-11,13-16,21H2,1-3H3,(H2,39,40,46)/t28-,31+/m1/s1
InChIKeyDHTGPVNLGAGWDL-MVSFAKPFSA-N
MW654.75 g/mol
LogP4.52
Rot. Bonds9

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226383) has the molecular formula C34H39FN10O3 and a molecular weight of 654.75 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-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID135226383
Molecular FormulaC34H39FN10O3
Molecular Weight654.75 g/mol
Exact Mass654.32
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C4CCN(C)CC4)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C34H39FN10O3/c1-22-30(24-17-25-20-38-44(33(25)37-19-24)27-10-13-42(2)14-11-27)41-45(26-7-5-4-6-8-26)32(22)40-34(46)39-28-21-43(15-16-47-3)48-31(28)23-9-12-36-29(35)18-23/h4-9,12,17-20,27-28,31H,10-11,13-16,21H2,1-3H3,(H2,39,40,46)/t28-,31+/m1/s1
InChIKeyDHTGPVNLGAGWDL-MVSFAKPFSA-N
XLogP4.52
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226383) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(cnn4C4CCN(C)CC4)c3)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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is DHTGPVNLGAGWDL-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H39FN10O3/c1-22-30(24-17-25-20-38-44(33(25)37-19-24)27-10-13-42(2)14-11-27)41-45(26-7-5-4-6-8-26)32(22)40-34(46)39-28-21-43(15-16-47-3)48-31(28)23-9-12-36-29(35)18-23/h4-9,12,17-20,27-28,31H,10-11,13-16,21H2,1-3H3,(H2,39,40,46)/t28-,31+/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-(1-methylpiperidin-4-yl)pyrazolo[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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 654.75 g/mol, XLogP of 4.52, 9 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-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).