N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide

C27H21N5O3 — CID 134557684

IUPACN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cccnc4)n3)cc2)c1
InChIInChI=1S/C27H21N5O3/c1-2-25(33)29-22-8-3-6-18(16-22)26(34)30-20-11-13-21(14-12-20)31-27(35)24-10-4-9-23(32-24)19-7-5-15-28-17-19/h2-17H,1H2,(H,29,33)(H,30,34)(H,31,35)
InChIKeyPJKKJTBXNUSZDN-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 134557684) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
PubChem CID134557684
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC NameN-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cccnc4)n3)cc2)c1
InChIInChI=1S/C27H21N5O3/c1-2-25(33)29-22-8-3-6-18(16-22)26(34)30-20-11-13-21(14-12-20)31-27(35)24-10-4-9-23(32-24)19-7-5-15-28-17-19/h2-17H,1H2,(H,29,33)(H,30,34)(H,31,35)
InChIKeyPJKKJTBXNUSZDN-UHFFFAOYSA-N
XLogP4.77
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.77
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

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
CID 131704491
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-[4-[(3-acetamidobenzoyl)amino]phenyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 163494503
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
CID 139478873
4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 71664306
N-phenyl-6-[2-(6-pyridin-3-yl-2-pyridinyl)propan-2-yl]pyridine-2-carboxamide
CID 59399251
N-[4-[[3-(2-formylprop-2-enylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 134557649
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
N-(3-fluorophenyl)-3-(4-pyridin-3-ylanilino)benzamide
CID 164589782

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide (CID 134557684) is N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide is C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cccnc4)n3)cc2)c1.
What is the InChIKey of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is PJKKJTBXNUSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-2-25(33)29-22-8-3-6-18(16-22)26(34)30-20-11-13-21(14-12-20)31-27(35)24-10-4-9-23(32-24)19-7-5-15-28-17-19/h2-17H,1H2,(H,29,33)(H,30,34)(H,31,35).
What are the key properties of N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide?
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 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-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 134557684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).