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

C25H29F2N5O2 — CID 118128409

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(C)c2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-23(24(30-31(16)2)17-7-5-4-6-8-17)29-25(33)28-22-15-32(11-12-34-3)14-19(22)18-9-10-20(26)21(27)13-18/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeySWPHQOWGTLHEPT-SIKLNZKXSA-N
MW469.54 g/mol
LogP3.91
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea (PubChem CID 118128409) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea
PubChem CID118128409
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(C)c2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-23(24(30-31(16)2)17-7-5-4-6-8-17)29-25(33)28-22-15-32(11-12-34-3)14-19(22)18-9-10-20(26)21(27)13-18/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,28,29,33)/t19-,22+/m0/s1
InChIKeySWPHQOWGTLHEPT-SIKLNZKXSA-N
XLogP3.91
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
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 648
CID 71015398
US10323022, Example 583
CID 71015431
US10323022, Example 349
CID 71015481
US10323022, Example 116
CID 71015519
US10323022, Example 534
CID 71015552
US10323022, Example 167
CID 71015832
US10323022, Example 308
CID 71040981
US10323022, Example 307
CID 71040985
US10323022, Example 305
CID 71040999
US10323022, Example 306
CID 71041000

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea (CID 118128409) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(C)c2C)[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-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea?
The InChIKey is SWPHQOWGTLHEPT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-23(24(30-31(16)2)17-7-5-4-6-8-17)29-25(33)28-22-15-32(11-12-34-3)14-19(22)18-9-10-20(26)21(27)13-18/h4-10,13,19,22H,11-12,14-15H2,1-3H3,(H2,28,29,33)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea has a molecular weight of 469.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1,5-dimethyl-3-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 118128409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).