3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile

C28H32ClN7O — CID 134499877

IUPAC3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C
InChIInChI=1S/C28H32ClN7O/c1-21-23(20-33-9-11-35(12-10-33)27-25(29)7-4-8-31-27)18-26(32(21)2)28(37)36-15-13-34(14-16-36)24-6-3-5-22(17-24)19-30/h3-8,17-18H,9-16,20H2,1-2H3
InChIKeyPKIUXCBVTKXYHR-UHFFFAOYSA-N
MW518.07 g/mol
LogP3.54
Rot. Bonds5

About 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile

3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 134499877) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID134499877
Molecular FormulaC28H32ClN7O
Molecular Weight518.07 g/mol
Exact Mass517.24
IUPAC Name3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C
InChIInChI=1S/C28H32ClN7O/c1-21-23(20-33-9-11-35(12-10-33)27-25(29)7-4-8-31-27)18-26(32(21)2)28(37)36-15-13-34(14-16-36)24-6-3-5-22(17-24)19-30/h3-8,17-18H,9-16,20H2,1-2H3
InChIKeyPKIUXCBVTKXYHR-UHFFFAOYSA-N
XLogP3.54
TPSA71.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.07
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (CID 134499877) is 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile is Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C.
What is the InChIKey of 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is PKIUXCBVTKXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-21-23(20-33-9-11-35(12-10-33)27-25(29)7-4-8-31-27)18-26(32(21)2)28(37)36-15-13-34(14-16-36)24-6-3-5-22(17-24)19-30/h3-8,17-18H,9-16,20H2,1-2H3.
What are the key properties of 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 518.07 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134499877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).