1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C32H38FN9O3 — CID 137495340

IUPAC1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C32H38FN9O3/c1-20-28(22-16-35-31(36-17-22)41-18-25(19-41)45-4)39-42(23-8-6-5-7-9-23)30(20)38-32(43)37-26-15-24(11-13-44-3)40(2)29(26)21-10-12-34-27(33)14-21/h5-10,12,14,16-17,24-26,29H,11,13,15,18-19H2,1-4H3,(H2,37,38,43)/t24-,26-,29+/m1/s1
InChIKeyZYRFBNSWROPGHZ-YPZXTKLSSA-N
MW615.71 g/mol
LogP3.98
Rot. Bonds10

About 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 137495340) has the molecular formula C32H38FN9O3 and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID137495340
Molecular FormulaC32H38FN9O3
Molecular Weight615.71 g/mol
Exact Mass615.31
IUPAC Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C
InChIInChI=1S/C32H38FN9O3/c1-20-28(22-16-35-31(36-17-22)41-18-25(19-41)45-4)39-42(23-8-6-5-7-9-23)30(20)38-32(43)37-26-15-24(11-13-44-3)40(2)29(26)21-10-12-34-27(33)14-21/h5-10,12,14,16-17,24-26,29H,11,13,15,18-19H2,1-4H3,(H2,37,38,43)/t24-,26-,29+/m1/s1
InChIKeyZYRFBNSWROPGHZ-YPZXTKLSSA-N
XLogP3.98
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 137495340) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CC(OC)C4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)N1C.
What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is ZYRFBNSWROPGHZ-YPZXTKLSSA-N. The full InChI is InChI=1S/C32H38FN9O3/c1-20-28(22-16-35-31(36-17-22)41-18-25(19-41)45-4)39-42(23-8-6-5-7-9-23)30(20)38-32(43)37-26-15-24(11-13-44-3)40(2)29(26)21-10-12-34-27(33)14-21/h5-10,12,14,16-17,24-26,29H,11,13,15,18-19H2,1-4H3,(H2,37,38,43)/t24-,26-,29+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 615.71 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).