2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide

C25H26F2N4O2 — CID 58094701

IUPAC2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide
SMILESCN1CCN(c2ccc(CCC(=O)C3=NCC=C3NC(=O)c3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c1-30-13-15-31(16-14-30)18-8-5-17(6-9-18)7-10-22(32)24-21(11-12-28-24)29-25(33)23-19(26)3-2-4-20(23)27/h2-6,8-9,11H,7,10,12-16H2,1H3,(H,29,33)
InChIKeyPKTWJESPTBBTNY-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.99
Rot. Bonds7

About 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide

2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide (PubChem CID 58094701) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide
PubChem CID58094701
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide
SMILESCN1CCN(c2ccc(CCC(=O)C3=NCC=C3NC(=O)c3c(F)cccc3F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c1-30-13-15-31(16-14-30)18-8-5-17(6-9-18)7-10-22(32)24-21(11-12-28-24)29-25(33)23-19(26)3-2-4-20(23)27/h2-6,8-9,11H,7,10,12-16H2,1H3,(H,29,33)
InChIKeyPKTWJESPTBBTNY-UHFFFAOYSA-N
XLogP2.99
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
N-[5-(2-cyclohexylacetyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156534
4-[(2,6-difluorobenzoyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 59733451
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839
N'-(3-fluorophenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891835
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159256027
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide (CID 58094701) is 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide is CN1CCN(c2ccc(CCC(=O)C3=NCC=C3NC(=O)c3c(F)cccc3F)cc2)CC1.
What is the InChIKey of 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide?
The InChIKey is PKTWJESPTBBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-30-13-15-31(16-14-30)18-8-5-17(6-9-18)7-10-22(32)24-21(11-12-28-24)29-25(33)23-19(26)3-2-4-20(23)27/h2-6,8-9,11H,7,10,12-16H2,1H3,(H,29,33).
What are the key properties of 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide?
2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[3-[4-(4-methylpiperazin-1-yl)phenyl]propanoyl]-2H-pyrrol-4-yl]benzamide is sourced from PubChem (CID 58094701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).