1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H33BrF2N6O2 — CID 123176766

About 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 123176766) has the molecular formula C28H33BrF2N6O2 and a molecular weight of 603.51 g/mol. Its IUPAC name is 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 123176766
• Molecular Formula: C28H33BrF2N6O2
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.18
• IUPAC Name: 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(Br)c(C3CCNCC3)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H33BrF2N6O2/c1-39-14-13-36-16-21(19-7-8-22(30)23(31)15-19)24(17-36)33-28(38)34-27-25(29)26(18-9-11-32-12-10-18)35-37(27)20-5-3-2-4-6-20/h2-8,15,18,21,24,32H,9-14,16-17H2,1H3,(H2,33,34,38)
• InChIKey: NEKXRDJHNCKKBB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 83.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 123176766) is 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(Br)c(C3CCNCC3)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is NEKXRDJHNCKKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF2N6O2/c1-39-14-13-36-16-21(19-7-8-22(30)23(31)15-19)24(17-36)33-28(38)34-27-25(29)26(18-9-11-32-12-10-18)35-37(27)20-5-3-2-4-6-20/h2-8,15,18,21,24,32H,9-14,16-17H2,1H3,(H2,33,34,38).

What are the key properties of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 603.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 123176766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).