1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane

C19H17Cl2FN2O2 — CID 158238493

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
SMILESCC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3
InChIKeyGFGMCRNZURMQQA-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane (PubChem CID 158238493) has the molecular formula C19H17Cl2FN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
PubChem CID158238493
Molecular FormulaC19H17Cl2FN2O2
Molecular Weight395.26 g/mol
Exact Mass394.07
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane
SMILESCC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3
InChIKeyGFGMCRNZURMQQA-UHFFFAOYSA-N
XLogP5.30
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
CID 157378975
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone
CID 160798664
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
CID 147842717
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
CID 161376403
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
CID 149118894
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]ethanone
CID 159531319
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
CID 160769548
4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 135130834
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane (CID 158238493) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane is CC.O=C(CC1=CCN=C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
The InChIKey is GFGMCRNZURMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2.C2H6/c18-11-1-2-12(19)16(20)15(11)17(24)10-6-13(22-8-10)14(23)5-9-3-4-21-7-9;1-2/h1-3,6-8,22H,4-5H2;1-2H3.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane has a molecular weight of 395.26 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-(2H-pyrrol-4-yl)ethanone;ethane is sourced from PubChem (CID 158238493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).