5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride

C22H21Cl3N4O — CID 44527400

IUPAC5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride
SMILESCc1cnc(N)c(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1.Cl
InChIInChI=1S/C22H20Cl2N4O.ClH/c1-14-8-17(21(25)28-11-14)3-2-15-9-18(13-26-12-15)22(29)27-7-6-16-4-5-19(23)10-20(16)24;/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,27,29);1H/b3-2+;
InChIKeyQHSJZVDIANIUIE-SQQVDAMQSA-N
MW463.80 g/mol
LogP5.24
Rot. Bonds6

About 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride

5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride (PubChem CID 44527400) has the molecular formula C22H21Cl3N4O and a molecular weight of 463.80 g/mol. Its IUPAC name is 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride
PubChem CID44527400
Molecular FormulaC22H21Cl3N4O
Molecular Weight463.80 g/mol
Exact Mass462.08
IUPAC Name5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride
SMILESCc1cnc(N)c(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1.Cl
InChIInChI=1S/C22H20Cl2N4O.ClH/c1-14-8-17(21(25)28-11-14)3-2-15-9-18(13-26-12-15)22(29)27-7-6-16-4-5-19(23)10-20(16)24;/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,27,29);1H/b3-2+;
InChIKeyQHSJZVDIANIUIE-SQQVDAMQSA-N
XLogP5.24
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride (CID 44527400) is 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride is Cc1cnc(N)c(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1.Cl.
What is the InChIKey of 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is QHSJZVDIANIUIE-SQQVDAMQSA-N. The full InChI is InChI=1S/C22H20Cl2N4O.ClH/c1-14-8-17(21(25)28-11-14)3-2-15-9-18(13-26-12-15)22(29)27-7-6-16-4-5-19(23)10-20(16)24;/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,27,29);1H/b3-2+;.
What are the key properties of 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride?
5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 463.80 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-amino-5-methyl-3-pyridinyl)ethenyl]-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44527400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).