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

C26H31F2N5O3 — CID 71041217

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(C)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C26H31F2N5O3/c1-4-36-25-23(17-8-6-5-7-9-17)24(32(2)31-25)30-26(34)29-22-16-33(12-13-35-3)15-19(22)18-10-11-20(27)21(28)14-18/h5-11,14,19,22H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t19-,22+/m0/s1
InChIKeyVNNZKVZQCUHLGL-SIKLNZKXSA-N
MW499.56 g/mol
LogP4.00
Rot. Bonds9

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea (PubChem CID 71041217) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea
PubChem CID71041217
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea
SMILESCCOc1nn(C)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C26H31F2N5O3/c1-4-36-25-23(17-8-6-5-7-9-17)24(32(2)31-25)30-26(34)29-22-16-33(12-13-35-3)15-19(22)18-10-11-20(27)21(28)14-18/h5-11,14,19,22H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t19-,22+/m0/s1
InChIKeyVNNZKVZQCUHLGL-SIKLNZKXSA-N
XLogP4.00
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 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
US10323022, Example 605
CID 71015857

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea (CID 71041217) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-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-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea is CCOc1nn(C)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea?
The InChIKey is VNNZKVZQCUHLGL-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-4-36-25-23(17-8-6-5-7-9-17)24(32(2)31-25)30-26(34)29-22-16-33(12-13-35-3)15-19(22)18-10-11-20(27)21(28)14-18/h5-11,14,19,22H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea has a molecular weight of 499.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-ethoxy-1-methyl-4-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71041217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).