[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid

C23H21BrF2N4O5 — CID 70979819

IUPAC[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H21BrF2N4O5/c24-18-6-8-30(20(18)22(32)27-17-11-15(25)10-16(26)12-17)29-21(31)19(28-23(33)34)7-9-35-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,28H,7,9,13H2,(H,27,32)(H,29,31)(H,33,34)
InChIKeyBPPXKBKYPNOBPE-UHFFFAOYSA-N
MW551.34 g/mol
LogP4.09
Rot. Bonds10

About [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid

[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid (PubChem CID 70979819) has the molecular formula C23H21BrF2N4O5 and a molecular weight of 551.34 g/mol. Its IUPAC name is [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
PubChem CID70979819
Molecular FormulaC23H21BrF2N4O5
Molecular Weight551.34 g/mol
Exact Mass550.07
IUPAC Name[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H21BrF2N4O5/c24-18-6-8-30(20(18)22(32)27-17-11-15(25)10-16(26)12-17)29-21(31)19(28-23(33)34)7-9-35-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,28H,7,9,13H2,(H,27,32)(H,29,31)(H,33,34)
InChIKeyBPPXKBKYPNOBPE-UHFFFAOYSA-N
XLogP4.09
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.34
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid (CID 70979819) is [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid is O=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The InChIKey is BPPXKBKYPNOBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O5/c24-18-6-8-30(20(18)22(32)27-17-11-15(25)10-16(26)12-17)29-21(31)19(28-23(33)34)7-9-35-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,28H,7,9,13H2,(H,27,32)(H,29,31)(H,33,34).
What are the key properties of [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid has a molecular weight of 551.34 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid is sourced from PubChem (CID 70979819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).