1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea

C29H36F2N6O4S — CID 123306138

IUPAC1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(C3CCCN3S(C)(=O)=O)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H36F2N6O4S/c1-19-27(26-10-7-13-36(26)42(3,39)40)34-37(21-8-5-4-6-9-21)28(19)33-29(38)32-25-18-35(14-15-41-2)17-22(25)20-11-12-23(30)24(31)16-20/h4-6,8-9,11-12,16,22,25-26H,7,10,13-15,17-18H2,1-3H3,(H2,32,33,38)
InChIKeyLQSWTYZYYAJLSO-UHFFFAOYSA-N
MW602.71 g/mol
LogP3.79
Rot. Bonds9

About 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea (PubChem CID 123306138) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea
PubChem CID123306138
Molecular FormulaC29H36F2N6O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(C3CCCN3S(C)(=O)=O)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H36F2N6O4S/c1-19-27(26-10-7-13-36(26)42(3,39)40)34-37(21-8-5-4-6-9-21)28(19)33-29(38)32-25-18-35(14-15-41-2)17-22(25)20-11-12-23(30)24(31)16-20/h4-6,8-9,11-12,16,22,25-26H,7,10,13-15,17-18H2,1-3H3,(H2,32,33,38)
InChIKeyLQSWTYZYYAJLSO-UHFFFAOYSA-N
XLogP3.79
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 3
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CID 118128612
US10323022, Example 445
CID 118148480
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 259
CID 71014448
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 583
CID 71015431
US10323022, Example 352
CID 71015458
US10323022, Example 349
CID 71015481
US10323022, Example 116
CID 71015519

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea (CID 123306138) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(C3CCCN3S(C)(=O)=O)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea?
The InChIKey is LQSWTYZYYAJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-19-27(26-10-7-13-36(26)42(3,39)40)34-37(21-8-5-4-6-9-21)28(19)33-29(38)32-25-18-35(14-15-41-2)17-22(25)20-11-12-23(30)24(31)16-20/h4-6,8-9,11-12,16,22,25-26H,7,10,13-15,17-18H2,1-3H3,(H2,32,33,38).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea?
1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea has a molecular weight of 602.71 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylsulfonylpyrrolidin-2-yl)-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 123306138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).