2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H29F2N7O — CID 142349125

IUPAC2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C/C(C#N)=C(\C=C)N1CCN(Cc2cc(C(=O)N3CCN(c4ncccc4C#N)CC3)c(F)cc2F)CC1
InChIInChI=1S/C29H29F2N7O/c1-3-21(18-32)27(4-2)36-10-8-35(9-11-36)20-23-16-24(26(31)17-25(23)30)29(39)38-14-12-37(13-15-38)28-22(19-33)6-5-7-34-28/h3-7,16-17H,1-2,8-15,20H2/b27-21-
InChIKeyVOIQPUAKTDZLRN-MEFGMAGPSA-N
MW529.60 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 142349125) has the molecular formula C29H29F2N7O and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID142349125
Molecular FormulaC29H29F2N7O
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C/C(C#N)=C(\C=C)N1CCN(Cc2cc(C(=O)N3CCN(c4ncccc4C#N)CC3)c(F)cc2F)CC1
InChIInChI=1S/C29H29F2N7O/c1-3-21(18-32)27(4-2)36-10-8-35(9-11-36)20-23-16-24(26(31)17-25(23)30)29(39)38-14-12-37(13-15-38)28-22(19-33)6-5-7-34-28/h3-7,16-17H,1-2,8-15,20H2/b27-21-
InChIKeyVOIQPUAKTDZLRN-MEFGMAGPSA-N
XLogP3.46
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
[4-(2-ethynylphenyl)piperazin-1-yl]-[5-[[4-(3-ethynyl-2-pyridinyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methanone
CID 142349037
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
2-[4-(2,8-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 70730012
2-[4-(2-pyrazol-1-ylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78889228
3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 134499496
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 142349125) is 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is C=C/C(C#N)=C(\C=C)N1CCN(Cc2cc(C(=O)N3CCN(c4ncccc4C#N)CC3)c(F)cc2F)CC1.
What is the InChIKey of 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VOIQPUAKTDZLRN-MEFGMAGPSA-N. The full InChI is InChI=1S/C29H29F2N7O/c1-3-21(18-32)27(4-2)36-10-8-35(9-11-36)20-23-16-24(26(31)17-25(23)30)29(39)38-14-12-37(13-15-38)28-22(19-33)6-5-7-34-28/h3-7,16-17H,1-2,8-15,20H2/b27-21-.
What are the key properties of 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 529.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[(3Z)-4-cyanohexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142349125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).