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

C31H32FN7O4 — CID 135226360

IUPAC1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H32FN7O4/c1-18-27(21-13-20-15-26(40)38(2)30(20)34-17-21)37-39(22-7-5-4-6-8-22)29(18)36-31(41)35-24-16-23(10-12-42-3)43-28(24)19-9-11-33-25(32)14-19/h4-9,11,13-14,17,23-24,28H,10,12,15-16H2,1-3H3,(H2,35,36,41)/t23-,24-,28+/m1/s1
InChIKeyCBUJIPKDBHUPFO-GKAFBRTNSA-N
MW585.64 g/mol
LogP4.35
Rot. Bonds8

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

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226360) has the molecular formula C31H32FN7O4 and a molecular weight of 585.64 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226360
Molecular FormulaC31H32FN7O4
Molecular Weight585.64 g/mol
Exact Mass585.25
IUPAC Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H32FN7O4/c1-18-27(21-13-20-15-26(40)38(2)30(20)34-17-21)37-39(22-7-5-4-6-8-22)29(18)36-31(41)35-24-16-23(10-12-42-3)43-28(24)19-9-11-33-25(32)14-19/h4-9,11,13-14,17,23-24,28H,10,12,15-16H2,1-3H3,(H2,35,36,41)/t23-,24-,28+/m1/s1
InChIKeyCBUJIPKDBHUPFO-GKAFBRTNSA-N
XLogP4.35
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-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-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226360) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is CBUJIPKDBHUPFO-GKAFBRTNSA-N. The full InChI is InChI=1S/C31H32FN7O4/c1-18-27(21-13-20-15-26(40)38(2)30(20)34-17-21)37-39(22-7-5-4-6-8-22)29(18)36-31(41)35-24-16-23(10-12-42-3)43-28(24)19-9-11-33-25(32)14-19/h4-9,11,13-14,17,23-24,28H,10,12,15-16H2,1-3H3,(H2,35,36,41)/t23-,24-,28+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 585.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).