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

C24H24F5N5O2 — CID 71041139

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C(F)(F)F)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H24F5N5O2/c1-36-10-9-33-12-17(15-7-8-18(25)19(26)11-15)20(13-33)30-23(35)31-21-14-34(16-5-3-2-4-6-16)32-22(21)24(27,28)29/h2-8,11,14,17,20H,9-10,12-13H2,1H3,(H2,30,31,35)/t17-,20+/m0/s1
InChIKeyXCHREAMQEPJDTH-FXAWDEMLSA-N
MW509.48 g/mol
LogP4.41
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 71041139) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID71041139
Molecular FormulaC24H24F5N5O2
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C(F)(F)F)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H24F5N5O2/c1-36-10-9-33-12-17(15-7-8-18(25)19(26)11-15)20(13-33)30-23(35)31-21-14-34(16-5-3-2-4-6-16)32-22(21)24(27,28)29/h2-8,11,14,17,20H,9-10,12-13H2,1H3,(H2,30,31,35)/t17-,20+/m0/s1
InChIKeyXCHREAMQEPJDTH-FXAWDEMLSA-N
XLogP4.41
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
Pyrrolidinyl urea derivative 11
CID 118128775
US10323022, Example 445
CID 118148480
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
3-[2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16188420
3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16189204
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
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2808000
US10323022, Example 648
CID 71015398
US10323022, Example 583
CID 71015431

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea (CID 71041139) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cn(-c3ccccc3)nc2C(F)(F)F)[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-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is XCHREAMQEPJDTH-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c1-36-10-9-33-12-17(15-7-8-18(25)19(26)11-15)20(13-33)30-23(35)31-21-14-34(16-5-3-2-4-6-16)32-22(21)24(27,28)29/h2-8,11,14,17,20H,9-10,12-13H2,1H3,(H2,30,31,35)/t17-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 509.48 g/mol, XLogP of 4.41, 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-phenyl-3-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).