1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea

C28H35F2N5O4 — CID 71041520

IUPAC1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(C)(C)O)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C28H35F2N5O4/c1-18-25(35(22-8-6-5-7-9-22)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(10-11-38-4)15-23(24)19-12-20(29)14-21(30)13-19/h5-9,12-14,23-24,37H,10-11,15-17H2,1-4H3,(H2,31,32,36)/t23-,24+/m0/s1
InChIKeyXFPRSHUYGGGGTL-BJKOFHAPSA-N
MW543.62 g/mol
LogP3.84
Rot. Bonds10

About 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041520) has the molecular formula C28H35F2N5O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71041520
Molecular FormulaC28H35F2N5O4
Molecular Weight543.62 g/mol
Exact Mass543.27
IUPAC Name1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(C)(C)O)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C28H35F2N5O4/c1-18-25(35(22-8-6-5-7-9-22)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(10-11-38-4)15-23(24)19-12-20(29)14-21(30)13-19/h5-9,12-14,23-24,37H,10-11,15-17H2,1-4H3,(H2,31,32,36)/t23-,24+/m0/s1
InChIKeyXFPRSHUYGGGGTL-BJKOFHAPSA-N
XLogP3.84
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-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-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041520) is 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(C)(C)O)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is XFPRSHUYGGGGTL-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H35F2N5O4/c1-18-25(35(22-8-6-5-7-9-22)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(10-11-38-4)15-23(24)19-12-20(29)14-21(30)13-19/h5-9,12-14,23-24,37H,10-11,15-17H2,1-4H3,(H2,31,32,36)/t23-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 543.62 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).