1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone

C24H22Cl2FN3O2 — CID 160798664

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CN2CCNCC2)cc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C24H22Cl2FN3O2/c25-18-5-6-19(26)23(27)22(18)24(32)17-12-20(29-13-17)21(31)11-15-1-3-16(4-2-15)14-30-9-7-28-8-10-30/h1-6,12-13,28-29H,7-11,14H2
InChIKeySCTSWNUTYZHLDM-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.52
Rot. Bonds7

About 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone (PubChem CID 160798664) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone
PubChem CID160798664
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CN2CCNCC2)cc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C24H22Cl2FN3O2/c25-18-5-6-19(26)23(27)22(18)24(32)17-12-20(29-13-17)21(31)11-15-1-3-16(4-2-15)14-30-9-7-28-8-10-30/h1-6,12-13,28-29H,7-11,14H2
InChIKeySCTSWNUTYZHLDM-UHFFFAOYSA-N
XLogP4.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-(2H-pyrrol-4-yl)ethanone;ethane
CID 158238493
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]propan-1-one;ethane;methane
CID 157378975
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-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
CID 147842717
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[4-[6-chloro-2-fluoro-3-(oxan-4-yloxy)benzoyl]-1H-pyrrol-2-yl]-2-pyridin-3-ylethanone
CID 160769548
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-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610326
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone (CID 160798664) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone is O=C(Cc1ccc(CN2CCNCC2)cc1)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-[4-(piperazin-1-ylmethyl)phenyl]ethanone?
The InChIKey is SCTSWNUTYZHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c25-18-5-6-19(26)23(27)22(18)24(32)17-12-20(29-13-17)21(31)11-15-1-3-16(4-2-15)14-30-9-7-28-8-10-30/h1-6,12-13,28-29H,7-11,14H2.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone has a molecular weight of 474.36 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 160798664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).