1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea

C27H33F2N5O4 — CID 71041077

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCOc1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1
InChIInChI=1S/C27H33F2N5O4/c1-33-26(15-24(32-33)18-4-7-20(8-5-18)38-13-12-37-3)31-27(35)30-25-17-34(10-11-36-2)16-21(25)19-6-9-22(28)23(29)14-19/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1
InChIKeyJNRIBRHEHFYMHN-SQJMNOBHSA-N
MW529.59 g/mol
LogP3.63
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea (PubChem CID 71041077) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea
PubChem CID71041077
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea
SMILESCOCCOc1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1
InChIInChI=1S/C27H33F2N5O4/c1-33-26(15-24(32-33)18-4-7-20(8-5-18)38-13-12-37-3)31-27(35)30-25-17-34(10-11-36-2)16-21(25)19-6-9-22(28)23(29)14-19/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1
InChIKeyJNRIBRHEHFYMHN-SQJMNOBHSA-N
XLogP3.63
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-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-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea (CID 71041077) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea is COCCOc1ccc(-c2cc(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c3ccc(F)c(F)c3)n(C)n2)cc1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea?
The InChIKey is JNRIBRHEHFYMHN-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-33-26(15-24(32-33)18-4-7-20(8-5-18)38-13-12-37-3)31-27(35)30-25-17-34(10-11-36-2)16-21(25)19-6-9-22(28)23(29)14-19/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea has a molecular weight of 529.59 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-yl]urea is sourced from PubChem (CID 71041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).