1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea

C23H28N6O2 — CID 71040983

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H28N6O2/c1-28-22(14-20(27-28)18-8-10-24-11-9-18)26-23(30)25-21-16-29(12-13-31-2)15-19(21)17-6-4-3-5-7-17/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H2,25,26,30)/t19-,21+/m0/s1
InChIKeyWLSLWSPVFYGBIX-PZJWPPBQSA-N
MW420.52 g/mol
LogP2.72
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea (PubChem CID 71040983) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
PubChem CID71040983
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C23H28N6O2/c1-28-22(14-20(27-28)18-8-10-24-11-9-18)26-23(30)25-21-16-29(12-13-31-2)15-19(21)17-6-4-3-5-7-17/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H2,25,26,30)/t19-,21+/m0/s1
InChIKeyWLSLWSPVFYGBIX-PZJWPPBQSA-N
XLogP2.72
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea (CID 71040983) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccncc3)nn2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
The InChIKey is WLSLWSPVFYGBIX-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-28-22(14-20(27-28)18-8-10-24-11-9-18)26-23(30)25-21-16-29(12-13-31-2)15-19(21)17-6-4-3-5-7-17/h3-11,14,19,21H,12-13,15-16H2,1-2H3,(H2,25,26,30)/t19-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea has a molecular weight of 420.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71040983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).