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

C19H21Cl2FN2O2 — CID 8639901

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

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one (PubChem CID 8639901) has the molecular formula C19H21Cl2FN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
• PubChem CID: 8639901
• Molecular Formula: C19H21Cl2FN2O2
• Molecular Weight: 399.29 g/mol
• Exact Mass: 398.10
• IUPAC Name: (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one
• SMILES: CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N[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/t9-,11+/m0/s1
• InChIKey: FWEKJPCQJCXHNY-GXSJLCMTSA-N
• XLogP: 5.20
• TPSA: 61.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one (CID 8639901) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one.

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

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

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

The InChIKey is FWEKJPCQJCXHNY-GXSJLCMTSA-N. 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/t9-,11+/m0/s1.

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

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one has a molecular weight of 399.29 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 8639901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).