2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid

C24H21BrF2N4O5 — CID 70979205

IUPAC2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cc(F)cc(F)c1)c1c(Br)ccn1NC(=O)C1CC(OCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C24H21BrF2N4O5/c25-19-6-7-31(21(19)23(33)28-17-9-15(26)8-16(27)10-17)29-22(32)20-11-18(12-30(20)24(34)35)36-13-14-4-2-1-3-5-14/h1-10,18,20H,11-13H2,(H,28,33)(H,29,32)(H,34,35)
InChIKeyASMWUZUIAISMII-UHFFFAOYSA-N
MW563.36 g/mol
LogP4.19
Rot. Bonds7

About 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid

2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid (PubChem CID 70979205) has the molecular formula C24H21BrF2N4O5 and a molecular weight of 563.36 g/mol. Its IUPAC name is 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
PubChem CID70979205
Molecular FormulaC24H21BrF2N4O5
Molecular Weight563.36 g/mol
Exact Mass562.07
IUPAC Name2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cc(F)cc(F)c1)c1c(Br)ccn1NC(=O)C1CC(OCc2ccccc2)CN1C(=O)O
InChIInChI=1S/C24H21BrF2N4O5/c25-19-6-7-31(21(19)23(33)28-17-9-15(26)8-16(27)10-17)29-22(32)20-11-18(12-30(20)24(34)35)36-13-14-4-2-1-3-5-14/h1-10,18,20H,11-13H2,(H,28,33)(H,29,32)(H,34,35)
InChIKeyASMWUZUIAISMII-UHFFFAOYSA-N
XLogP4.19
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.36
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid (CID 70979205) is 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid is O=C(Nc1cc(F)cc(F)c1)c1c(Br)ccn1NC(=O)C1CC(OCc2ccccc2)CN1C(=O)O.
What is the InChIKey of 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
The InChIKey is ASMWUZUIAISMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O5/c25-19-6-7-31(21(19)23(33)28-17-9-15(26)8-16(27)10-17)29-22(32)20-11-18(12-30(20)24(34)35)36-13-14-4-2-1-3-5-14/h1-10,18,20H,11-13H2,(H,28,33)(H,29,32)(H,34,35).
What are the key properties of 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid?
2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid has a molecular weight of 563.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70979205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).