2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide

C23H28Cl2N6O2 — CID 158583853

IUPAC2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide
SMILESC=C(NC1CCN(C(=O)/C=C/CN(C)C)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H28Cl2N6O2/c1-15(27-16-9-12-31(13-10-16)20(32)8-5-11-30(2)3)22-19(14-26-29-22)28-23(33)21-17(24)6-4-7-18(21)25/h4-8,14,16,27H,1,9-13H2,2-3H3,(H,26,29)(H,28,33)/b8-5+
InChIKeyRHWHDXWUJCJXPQ-VMPITWQZSA-N
MW491.42 g/mol
LogP3.64
Rot. Bonds8

About 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide

2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide (PubChem CID 158583853) has the molecular formula C23H28Cl2N6O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide
PubChem CID158583853
Molecular FormulaC23H28Cl2N6O2
Molecular Weight491.42 g/mol
Exact Mass490.17
IUPAC Name2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide
SMILESC=C(NC1CCN(C(=O)/C=C/CN(C)C)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H28Cl2N6O2/c1-15(27-16-9-12-31(13-10-16)20(32)8-5-11-30(2)3)22-19(14-26-29-22)28-23(33)21-17(24)6-4-7-18(21)25/h4-8,14,16,27H,1,9-13H2,2-3H3,(H,26,29)(H,28,33)/b8-5+
InChIKeyRHWHDXWUJCJXPQ-VMPITWQZSA-N
XLogP3.64
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide
CID 158583852
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155559719
ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167676
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862673
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862674
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]acetic acid
CID 155229791
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167716
bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
CID 160548828
4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 151732622
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155519950
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 175966943

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide (CID 158583853) is 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide is C=C(NC1CCN(C(=O)/C=C/CN(C)C)CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is RHWHDXWUJCJXPQ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H28Cl2N6O2/c1-15(27-16-9-12-31(13-10-16)20(32)8-5-11-30(2)3)22-19(14-26-29-22)28-23(33)21-17(24)6-4-7-18(21)25/h4-8,14,16,27H,1,9-13H2,2-3H3,(H,26,29)(H,28,33)/b8-5+.
What are the key properties of 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 491.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 158583853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).