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

C25H29F2N5O2 — CID 71041233

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-5-4-6-18(11-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(9-10-34-3)14-19(23)17-7-8-20(26)21(27)12-17/h4-8,11-13,19,23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1
InChIKeyJVMZDGTWEPKVEM-WMZHIEFXSA-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-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea (PubChem CID 71041233) 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-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea
PubChem CID71041233
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-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O2/c1-16-5-4-6-18(11-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(9-10-34-3)14-19(23)17-7-8-20(26)21(27)12-17/h4-8,11-13,19,23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1
InChIKeyJVMZDGTWEPKVEM-WMZHIEFXSA-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

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea (CID 71041233) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc(C)c3)nn2C)[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-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is JVMZDGTWEPKVEM-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-16-5-4-6-18(11-16)22-13-24(31(2)30-22)29-25(33)28-23-15-32(9-10-34-3)14-19(23)17-7-8-20(26)21(27)12-17/h4-8,11-13,19,23H,9-10,14-15H2,1-3H3,(H2,28,29,33)/t19-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(3-methylphenyl)pyrazol-5-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-methyl-3-(3-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 71041233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).