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

C28H35F2N5O4 — CID 71041390

IUPAC1-[(3S,4R)-4-(3,4-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](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H35F2N5O4/c1-18-25(35(20-8-6-5-7-9-20)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(12-13-38-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,21,24,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,24+/m0/s1
InChIKeyMOPOPWICWIDGST-XUZZJYLKSA-N
MW543.62 g/mol
LogP3.84
Rot. Bonds10

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041390) has the molecular formula C28H35F2N5O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71041390
Molecular FormulaC28H35F2N5O4
Molecular Weight543.62 g/mol
Exact Mass543.27
IUPAC Name1-[(3S,4R)-4-(3,4-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](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H35F2N5O4/c1-18-25(35(20-8-6-5-7-9-20)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(12-13-38-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,21,24,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,24+/m0/s1
InChIKeyMOPOPWICWIDGST-XUZZJYLKSA-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 12
CID 71041077
US10323022, Example 468
CID 71014532
US10323022, Example 271
CID 71015339
US10323022, Example 565
CID 71015377
US10323022, Example 564
CID 71015378
US10323022, Example 393
CID 71015392
US10323022, Example 399
CID 71015412
US10323022, Example 392
CID 71015477
US10323022, Example 400
CID 71015489
US10323022, Example 470
CID 71015739
US10323022, Example 275
CID 71015752

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-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-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041390) is 1-[(3S,4R)-4-(3,4-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-(3,4-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-(3,4-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](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is MOPOPWICWIDGST-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H35F2N5O4/c1-18-25(35(20-8-6-5-7-9-20)33-26(18)39-17-28(2,3)37)32-27(36)31-24-16-34(12-13-38-4)15-21(24)19-10-11-22(29)23(30)14-19/h5-11,14,21,24,37H,12-13,15-17H2,1-4H3,(H2,31,32,36)/t21-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxy-2-methylpropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-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-(3,4-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 71041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).