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

C26H31F2N5O2 — CID 71470755

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea
SMILESCCn1nc(C)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C26H31F2N5O2/c1-4-33-25(18-8-6-5-7-9-18)24(17(2)31-33)30-26(34)29-23-16-32(12-13-35-3)15-20(23)19-10-11-21(27)22(28)14-19/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1
InChIKeyVUYGAQBZZQYCFM-NZQKXSOJSA-N
MW483.56 g/mol
LogP4.39
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea (PubChem CID 71470755) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea
PubChem CID71470755
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea
SMILESCCn1nc(C)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C26H31F2N5O2/c1-4-33-25(18-8-6-5-7-9-18)24(17(2)31-33)30-26(34)29-23-16-32(12-13-35-3)15-20(23)19-10-11-21(27)22(28)14-19/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1
InChIKeyVUYGAQBZZQYCFM-NZQKXSOJSA-N
XLogP4.39
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.39
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-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea (CID 71470755) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-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-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea is CCn1nc(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-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea?
The InChIKey is VUYGAQBZZQYCFM-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-4-33-25(18-8-6-5-7-9-18)24(17(2)31-33)30-26(34)29-23-16-32(12-13-35-3)15-20(23)19-10-11-21(27)22(28)14-19/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea has a molecular weight of 483.56 g/mol, XLogP of 4.39, 8 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-ethyl-3-methyl-5-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 71470755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).