N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride

C25H21ClN6O3 — CID 131704491

IUPACN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1.Cl
InChIInChI=1S/C25H20N6O3.ClH/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21;/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34);1H
InChIKeyBUFHXMGSECIZAM-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.52
Rot. Bonds7

About N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride (PubChem CID 131704491) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
PubChem CID131704491
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC NameN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1.Cl
InChIInChI=1S/C25H20N6O3.ClH/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21;/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34);1H
InChIKeyBUFHXMGSECIZAM-UHFFFAOYSA-N
XLogP4.52
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 134557684
N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557580
N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
CID 139478873
N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557571
N-(4-carbamoylphenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;N-cyclohexylprop-2-enamide
CID 142361942
N-[3-(methylamino)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 167310947
N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 166841024
N-[4-[3-(prop-2-enoylamino)anilino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134543468
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 142361945
N-[3-[amino-[(Z)-2-amino-2-(3-methylphenyl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 142361920
N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 142361941

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride (CID 131704491) is N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride is C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1.Cl.
What is the InChIKey of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride?
The InChIKey is BUFHXMGSECIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3.ClH/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21;/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34);1H.
What are the key properties of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride?
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride has a molecular weight of 488.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 131704491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).