1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C26H28F5N5O2 — CID 118128610

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(CC(F)(F)F)c2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H28F5N5O2/c1-16-23(24(17-6-4-3-5-7-17)34-36(16)15-26(29,30)31)33-25(37)32-22-14-35(10-11-38-2)13-19(22)18-8-9-20(27)21(28)12-18/h3-9,12,19,22H,10-11,13-15H2,1-2H3,(H2,32,33,37)/t19-,22+/m0/s1
InChIKeyDKRRANWVNUCBGA-SIKLNZKXSA-N
MW537.53 g/mol
LogP4.93
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 118128610) has the molecular formula C26H28F5N5O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID118128610
Molecular FormulaC26H28F5N5O2
Molecular Weight537.53 g/mol
Exact Mass537.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(CC(F)(F)F)c2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H28F5N5O2/c1-16-23(24(17-6-4-3-5-7-17)34-36(16)15-26(29,30)31)33-25(37)32-22-14-35(10-11-38-2)13-19(22)18-8-9-20(27)21(28)12-18/h3-9,12,19,22H,10-11,13-15H2,1-2H3,(H2,32,33,37)/t19-,22+/m0/s1
InChIKeyDKRRANWVNUCBGA-SIKLNZKXSA-N
XLogP4.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea with MolForge

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Related Compounds

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 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
US10323022, Example 473
CID 71041011
US10323022, Example 580
CID 71041013

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 118128610) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nn(CC(F)(F)F)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-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is DKRRANWVNUCBGA-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H28F5N5O2/c1-16-23(24(17-6-4-3-5-7-17)34-36(16)15-26(29,30)31)33-25(37)32-22-14-35(10-11-38-2)13-19(22)18-8-9-20(27)21(28)12-18/h3-9,12,19,22H,10-11,13-15H2,1-2H3,(H2,32,33,37)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 537.53 g/mol, XLogP of 4.93, 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-[5-methyl-3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 118128610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).