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

C25H28BrF2N5O3 — CID 71041440

IUPAC1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H28BrF2N5O3/c1-35-9-8-32-13-20(16-10-17(27)12-18(28)11-16)21(14-32)29-25(34)30-24-23(26)22(15-36-2)31-33(24)19-6-4-3-5-7-19/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H2,29,30,34)/t20-,21+/m0/s1
InChIKeyLJSPXVIVLVNZQF-LEWJYISDSA-N
MW564.43 g/mol
LogP4.30
Rot. Bonds9

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

1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041440) has the molecular formula C25H28BrF2N5O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041440
Molecular FormulaC25H28BrF2N5O3
Molecular Weight564.43 g/mol
Exact Mass563.13
IUPAC Name1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H28BrF2N5O3/c1-35-9-8-32-13-20(16-10-17(27)12-18(28)11-16)21(14-32)29-25(34)30-24-23(26)22(15-36-2)31-33(24)19-6-4-3-5-7-19/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H2,29,30,34)/t20-,21+/m0/s1
InChIKeyLJSPXVIVLVNZQF-LEWJYISDSA-N
XLogP4.30
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-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-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041440) is 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(COC)nn2-c2ccccc2)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is LJSPXVIVLVNZQF-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28BrF2N5O3/c1-35-9-8-32-13-20(16-10-17(27)12-18(28)11-16)21(14-32)29-25(34)30-24-23(26)22(15-36-2)31-33(24)19-6-4-3-5-7-19/h3-7,10-12,20-21H,8-9,13-15H2,1-2H3,(H2,29,30,34)/t20-,21+/m0/s1.
What are the key properties of 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 564.43 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).