3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile

C27H25F2N9O — CID 134499496

IUPAC3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile
SMILESN#Cc1ccccc1N1CCN(Cc2nc(C(=O)N3CCN(c4nnccc4C#N)CC3)c(F)cc2F)CC1
InChIInChI=1S/C27H25F2N9O/c28-21-15-22(29)25(27(39)38-13-11-37(12-14-38)26-20(17-31)5-6-32-34-26)33-23(21)18-35-7-9-36(10-8-35)24-4-2-1-3-19(24)16-30/h1-6,15H,7-14,18H2
InChIKeyOXKKCGZVGOXHPB-UHFFFAOYSA-N
MW529.56 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile

3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 134499496) has the molecular formula C27H25F2N9O and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID134499496
Molecular FormulaC27H25F2N9O
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile
SMILESN#Cc1ccccc1N1CCN(Cc2nc(C(=O)N3CCN(c4nnccc4C#N)CC3)c(F)cc2F)CC1
InChIInChI=1S/C27H25F2N9O/c28-21-15-22(29)25(27(39)38-13-11-37(12-14-38)26-20(17-31)5-6-32-34-26)33-23(21)18-35-7-9-36(10-8-35)24-4-2-1-3-19(24)16-30/h1-6,15H,7-14,18H2
InChIKeyOXKKCGZVGOXHPB-UHFFFAOYSA-N
XLogP2.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 134500174
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
CID 134513872
2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 134499508
2-[4-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456080
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
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
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
2-[4-(anthracene-9-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 11741241
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile (CID 134499496) is 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile is N#Cc1ccccc1N1CCN(Cc2nc(C(=O)N3CCN(c4nnccc4C#N)CC3)c(F)cc2F)CC1.
What is the InChIKey of 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is OXKKCGZVGOXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N9O/c28-21-15-22(29)25(27(39)38-13-11-37(12-14-38)26-20(17-31)5-6-32-34-26)33-23(21)18-35-7-9-36(10-8-35)24-4-2-1-3-19(24)16-30/h1-6,15H,7-14,18H2.
What are the key properties of 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile?
3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 529.56 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 134499496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).