N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C28H27N7O3 — CID 134557526

IUPACN-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIInChI=1S/C28H27N7O3/c1-35(2)17-5-10-26(36)30-22-7-3-6-19(18-22)27(37)31-20-11-13-21(14-12-20)32-28(38)25-9-4-8-23(33-25)24-15-16-29-34-24/h3-16,18H,17H2,1-2H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)/b10-5+
InChIKeyOBHILHVVZQGWIU-BJMVGYQFSA-N
MW509.57 g/mol
LogP4.03
Rot. Bonds9

About N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 134557526) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID134557526
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC NameN-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIInChI=1S/C28H27N7O3/c1-35(2)17-5-10-26(36)30-22-7-3-6-19(18-22)27(37)31-20-11-13-21(14-12-20)32-28(38)25-9-4-8-23(33-25)24-15-16-29-34-24/h3-16,18H,17H2,1-2H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)/b10-5+
InChIKeyOBHILHVVZQGWIU-BJMVGYQFSA-N
XLogP4.03
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
N-(4-((3-(prop-2-enoylamino)benzoyl)amino)phenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 131704492
N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
US10022354, Example 5
CID 121279569
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
US10022354, Example 46
CID 121279427
US10022354, Example 71
CID 121279677
US10022354, Example 45
CID 121279684

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 134557526) is N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1.
What is the InChIKey of N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is OBHILHVVZQGWIU-BJMVGYQFSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-35(2)17-5-10-26(36)30-22-7-3-6-19(18-22)27(37)31-20-11-13-21(14-12-20)32-28(38)25-9-4-8-23(33-25)24-15-16-29-34-24/h3-16,18H,17H2,1-2H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)/b10-5+.
What are the key properties of N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134557526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).