4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid

C24H24BrF2N5O4 — CID 71014561

About 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid

4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 71014561) has the molecular formula C24H24BrF2N5O4 and a molecular weight of 564.39 g/mol. Its IUPAC name is 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 71014561
• Molecular Formula: C24H24BrF2N5O4
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.10
• IUPAC Name: 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C24H24BrF2N5O4/c1-36-10-9-31-12-16(14-7-8-17(26)18(27)11-14)19(13-31)28-24(35)29-22-20(25)21(23(33)34)30-32(22)15-5-3-2-4-6-15/h2-8,11,16,19H,9-10,12-13H2,1H3,(H,33,34)(H2,28,29,35)/t16-,19+/m0/s1
• InChIKey: GPJIEUAGNGNYHB-QFBILLFUSA-N
• XLogP: 3.85
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid (CID 71014561) is 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid.

What is the SMILES notation for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid?

The canonical SMILES for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C(=O)O)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid?

The InChIKey is GPJIEUAGNGNYHB-QFBILLFUSA-N. The full InChI is InChI=1S/C24H24BrF2N5O4/c1-36-10-9-31-12-16(14-7-8-17(26)18(27)11-14)19(13-31)28-24(35)29-22-20(25)21(23(33)34)30-32(22)15-5-3-2-4-6-15/h2-8,11,16,19H,9-10,12-13H2,1H3,(H,33,34)(H2,28,29,35)/t16-,19+/m0/s1.

What are the key properties of 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid?

4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 564.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71014561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).