[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium

C19H22Cl2FN2O2+ — CID 8639913

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (PubChem CID 8639913) has the molecular formula C19H22Cl2FN2O2+ and a molecular weight of 400.30 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
• PubChem CID: 8639913
• Molecular Formula: C19H22Cl2FN2O2+
• Molecular Weight: 400.30 g/mol
• Exact Mass: 399.10
• IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1C
• InChI: InChI=1S/C19H21Cl2FN2O2/c1-8-17(12(5)25)10(3)24-18(8)19(26)11(4)23-9(2)13-6-16(22)15(21)7-14(13)20/h6-7,9,11,23-24H,1-5H3/p+1/t9-,11+/m1/s1
• InChIKey: FWEKJPCQJCXHNY-KOLCDFICSA-O
• XLogP: 4.18
• TPSA: 66.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.30
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?

The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (CID 8639913) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.

What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?

The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)c1C.

What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?

The InChIKey is FWEKJPCQJCXHNY-KOLCDFICSA-O. The full InChI is InChI=1S/C19H21Cl2FN2O2/c1-8-17(12(5)25)10(3)24-18(8)19(26)11(4)23-9(2)13-6-16(22)15(21)7-14(13)20/h6-7,9,11,23-24H,1-5H3/p+1/t9-,11+/m1/s1.

What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium has a molecular weight of 400.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is sourced from PubChem (CID 8639913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).