N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

C26H22N6O3 — CID 134557649

IUPACN-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESC=C(C=O)CNc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cn[nH]c4)n3)cc2)c1
InChIInChI=1S/C26H22N6O3/c1-17(16-33)13-27-22-5-2-4-18(12-22)25(34)30-20-8-10-21(11-9-20)31-26(35)24-7-3-6-23(32-24)19-14-28-29-15-19/h2-12,14-16,27H,1,13H2,(H,28,29)(H,30,34)(H,31,35)
InChIKeyOJGFBUPUPAJJIX-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.14
Rot. Bonds9

About N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide

N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 134557649) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
PubChem CID134557649
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC NameN-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
SMILESC=C(C=O)CNc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cn[nH]c4)n3)cc2)c1
InChIInChI=1S/C26H22N6O3/c1-17(16-33)13-27-22-5-2-4-18(12-22)25(34)30-20-8-10-21(11-9-20)31-26(35)24-7-3-6-23(32-24)19-14-28-29-15-19/h2-12,14-16,27H,1,13H2,(H,28,29)(H,30,34)(H,31,35)
InChIKeyOJGFBUPUPAJJIX-UHFFFAOYSA-N
XLogP4.14
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(prop-2-enoylamino)anilino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134543468
benzyl 3-[[3-[[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]amino]phenyl]carbamoyl]benzoate
CID 166841053
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 134557684
N-prop-2-enyl-3-(1H-pyrazol-4-yl)benzamide
CID 110486658
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
CID 131704491
N-[4-[(3-acetamidobenzoyl)amino]phenyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 163494503
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 118182513
N-[2-[2-[2-(methylamino)ethylamino]-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134422733
N-(4-methylphenyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110464321
3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 43429419
3-(1H-pyrazol-4-yl)-N-(1H-pyrrol-2-ylmethyl)benzamide
CID 110486697
3-(2-aminoethyl)-N-(1H-pyrazol-4-yl)benzamide
CID 62591368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide (CID 134557649) is N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is C=C(C=O)CNc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cn[nH]c4)n3)cc2)c1.
What is the InChIKey of N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
The InChIKey is OJGFBUPUPAJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-17(16-33)13-27-22-5-2-4-18(12-22)25(34)30-20-8-10-21(11-9-20)31-26(35)24-7-3-6-23(32-24)19-14-28-29-15-19/h2-12,14-16,27H,1,13H2,(H,28,29)(H,30,34)(H,31,35).
What are the key properties of N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide?
N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134557649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).