2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile

C30H34ClFN6O — CID 134498510

IUPAC2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2C)n1C
InChIInChI=1S/C30H34ClFN6O/c1-21-19-37(27-10-6-8-26(32)24(27)18-33)15-16-38(21)30(39)29-17-23(22(2)34(29)3)20-35-11-13-36(14-12-35)28-9-5-4-7-25(28)31/h4-10,17,21H,11-16,19-20H2,1-3H3
InChIKeyIJKMMCIUUSMYJP-UHFFFAOYSA-N
MW549.09 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile

2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 134498510) has the molecular formula C30H34ClFN6O and a molecular weight of 549.09 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile
PubChem CID134498510
Molecular FormulaC30H34ClFN6O
Molecular Weight549.09 g/mol
Exact Mass548.25
IUPAC Name2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2C)n1C
InChIInChI=1S/C30H34ClFN6O/c1-21-19-37(27-10-6-8-26(32)24(27)18-33)15-16-38(21)30(39)29-17-23(22(2)34(29)3)20-35-11-13-36(14-12-35)28-9-5-4-7-25(28)31/h4-10,17,21H,11-16,19-20H2,1-3H3
InChIKeyIJKMMCIUUSMYJP-UHFFFAOYSA-N
XLogP4.67
TPSA58.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.09
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134499817
3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515424
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
CID 134515492
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134498311
[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone;[(2S)-4-(3-butylphenyl)-2-methylpiperazin-1-yl]-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(1H-inden-5-yl)-2-methylpiperazin-1-yl]methanone;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-4-(3H-inden-4-yl)-2-methylpiperazin-1-yl]methanone;methane
CID 159929166
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
CID 159554619
2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51245848
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile (CID 134498510) is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2C)n1C.
What is the InChIKey of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is IJKMMCIUUSMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O/c1-21-19-37(27-10-6-8-26(32)24(27)18-33)15-16-38(21)30(39)29-17-23(22(2)34(29)3)20-35-11-13-36(14-12-35)28-9-5-4-7-25(28)31/h4-10,17,21H,11-16,19-20H2,1-3H3.
What are the key properties of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 549.09 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 134498510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).