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

C30H38F2N6O4 — CID 71041425

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCOCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C30H38F2N6O4/c1-21-28(38(23-6-4-3-5-7-23)35-29(21)42-17-13-36-11-15-41-16-12-36)34-30(39)33-27-20-37(10-14-40-2)19-24(27)22-8-9-25(31)26(32)18-22/h3-9,18,24,27H,10-17,19-20H2,1-2H3,(H2,33,34,39)/t24-,27+/m0/s1
InChIKeyYKENTFCSMDMSMD-RPLLCQBOSA-N
MW584.67 g/mol
LogP3.41
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041425) has the molecular formula C30H38F2N6O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea
PubChem CID71041425
Molecular FormulaC30H38F2N6O4
Molecular Weight584.67 g/mol
Exact Mass584.29
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCOCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C30H38F2N6O4/c1-21-28(38(23-6-4-3-5-7-23)35-29(21)42-17-13-36-11-15-41-16-12-36)34-30(39)33-27-20-37(10-14-40-2)19-24(27)22-8-9-25(31)26(32)18-22/h3-9,18,24,27H,10-17,19-20H2,1-2H3,(H2,33,34,39)/t24-,27+/m0/s1
InChIKeyYKENTFCSMDMSMD-RPLLCQBOSA-N
XLogP3.41
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-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
1-[(1R,3aS,9bR)-3-(2,2,2-trifluoroethyl)-2,3a,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-1-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 155545056
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 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 583
CID 71015431
US10323022, Example 392
CID 71015477
US10323022, Example 400
CID 71015489

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea (CID 71041425) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-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-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN3CCOCC3)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-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea?
The InChIKey is YKENTFCSMDMSMD-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H38F2N6O4/c1-21-28(38(23-6-4-3-5-7-23)35-29(21)42-17-13-36-11-15-41-16-12-36)34-30(39)33-27-20-37(10-14-40-2)19-24(27)22-8-9-25(31)26(32)18-22/h3-9,18,24,27H,10-17,19-20H2,1-2H3,(H2,33,34,39)/t24-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea has a molecular weight of 584.67 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-methyl-3-(2-morpholin-4-ylethoxy)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).