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

C31H35FN8O4 — CID 135226439

IUPAC1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)O1
InChIInChI=1S/C31H35FN8O4/c1-19-27(21-15-34-30(35-16-21)39-17-24(18-39)43-3)38-40(22-7-5-4-6-8-22)29(19)37-31(41)36-25-14-23(10-12-42-2)44-28(25)20-9-11-33-26(32)13-20/h4-9,11,13,15-16,23-25,28H,10,12,14,17-18H2,1-3H3,(H2,36,37,41)/t23-,25-,28+/m1/s1
InChIKeyHJXUUPMXLQRHFS-LOLUNWTRSA-N
MW602.67 g/mol
LogP4.06
Rot. Bonds10

About 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226439) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226439
Molecular FormulaC31H35FN8O4
Molecular Weight602.67 g/mol
Exact Mass602.28
IUPAC Name1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)O1
InChIInChI=1S/C31H35FN8O4/c1-19-27(21-15-34-30(35-16-21)39-17-24(18-39)43-3)38-40(22-7-5-4-6-8-22)29(19)37-31(41)36-25-14-23(10-12-42-2)44-28(25)20-9-11-33-26(32)13-20/h4-9,11,13,15-16,23-25,28H,10,12,14,17-18H2,1-3H3,(H2,36,37,41)/t23-,25-,28+/m1/s1
InChIKeyHJXUUPMXLQRHFS-LOLUNWTRSA-N
XLogP4.06
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226439) is 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-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)oxolan-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)oxolan-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)O1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is HJXUUPMXLQRHFS-LOLUNWTRSA-N. The full InChI is InChI=1S/C31H35FN8O4/c1-19-27(21-15-34-30(35-16-21)39-17-24(18-39)43-3)38-40(22-7-5-4-6-8-22)29(19)37-31(41)36-25-14-23(10-12-42-2)44-28(25)20-9-11-33-26(32)13-20/h4-9,11,13,15-16,23-25,28H,10,12,14,17-18H2,1-3H3,(H2,36,37,41)/t23-,25-,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-[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)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 602.67 g/mol, XLogP of 4.06, 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)oxolan-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).