1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea

C33H40FN7O5 — CID 135230340

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCCC(O)(CC)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC
InChIInChI=1S/C33H40FN7O5/c1-6-33(43,7-2)25-17-23(19-36-31(25)45-5)28-21(3)30(41(39-28)24-11-9-8-10-12-24)38-32(42)37-26-20-40(15-16-44-4)46-29(26)22-13-14-35-27(34)18-22/h8-14,17-19,26,29,43H,6-7,15-16,20H2,1-5H3,(H2,37,38,42)/t26-,29+/m1/s1
InChIKeyVXBARGRFNHTYNA-UHSQPCAPSA-N
MW633.73 g/mol
LogP4.92
Rot. Bonds12

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230340) has the molecular formula C33H40FN7O5 and a molecular weight of 633.73 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135230340
Molecular FormulaC33H40FN7O5
Molecular Weight633.73 g/mol
Exact Mass633.31
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCCC(O)(CC)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC
InChIInChI=1S/C33H40FN7O5/c1-6-33(43,7-2)25-17-23(19-36-31(25)45-5)28-21(3)30(41(39-28)24-11-9-8-10-12-24)38-32(42)37-26-20-40(15-16-44-4)46-29(26)22-13-14-35-27(34)18-22/h8-14,17-19,26,29,43H,6-7,15-16,20H2,1-5H3,(H2,37,38,42)/t26-,29+/m1/s1
InChIKeyVXBARGRFNHTYNA-UHSQPCAPSA-N
XLogP4.92
TPSA135.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-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

Related Compounds

1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
CID 118365121
US10640495, Example I-639
CID 135230381
US9896435, Example 6
CID 76284966
US9896435, Example 8
CID 76284968
US10640495, Example I-235
CID 135226219
US10640495, Example I-96
CID 135226258
US10640495, Example I-122
CID 135226265
US10640495, Example I-123
CID 135226266
US10640495, Example I-248
CID 135226321
US10640495, Example I-273
CID 135226335
US10640495, Example I-289
CID 135226342
US10640495, Example I-290
CID 135226343

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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230340) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is CCC(O)(CC)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC.
What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is VXBARGRFNHTYNA-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H40FN7O5/c1-6-33(43,7-2)25-17-23(19-36-31(25)45-5)28-21(3)30(41(39-28)24-11-9-8-10-12-24)38-32(42)37-26-20-40(15-16-44-4)46-29(26)22-13-14-35-27(34)18-22/h8-14,17-19,26,29,43H,6-7,15-16,20H2,1-5H3,(H2,37,38,42)/t26-,29+/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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 633.73 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-[3-[5-(3-hydroxypentan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).