6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide

C21H21BrN4O3 — CID 166841000

IUPAC6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide
SMILESC=CC(=O)NC(=C)CC(C)NC(=O)c1ccc(NC(=O)c2cccc(Br)n2)cc1
InChIInChI=1S/C21H21BrN4O3/c1-4-19(27)23-13(2)12-14(3)24-20(28)15-8-10-16(11-9-15)25-21(29)17-6-5-7-18(22)26-17/h4-11,14H,1-2,12H2,3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyLXNTTZHGIFIRKR-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.42
Rot. Bonds8

About 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide

6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 166841000) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID166841000
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide
SMILESC=CC(=O)NC(=C)CC(C)NC(=O)c1ccc(NC(=O)c2cccc(Br)n2)cc1
InChIInChI=1S/C21H21BrN4O3/c1-4-19(27)23-13(2)12-14(3)24-20(28)15-8-10-16(11-9-15)25-21(29)17-6-5-7-18(22)26-17/h4-11,14H,1-2,12H2,3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyLXNTTZHGIFIRKR-UHFFFAOYSA-N
XLogP3.42
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[4-(ethylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 103875193
6-bromo-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 113343282
6-bromo-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 103874040
6-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 18668624
6-bromo-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 103874038
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
N-[(1R)-1-cyclopropylethyl]-4-(prop-2-enoylamino)benzamide
CID 166405776
6-bromo-N-[3-chloro-4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 103875218
2-N,6-N-bis(4-ethenylphenyl)pyridine-2,6-dicarboxamide
CID 156600187
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109093781
6-bromo-N-[2-(dimethylamino)propyl]pyridine-2-carboxamide
CID 103916694
4-benzamido-N-(1-methoxypropan-2-yl)benzamide
CID 17153292

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide (CID 166841000) is 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide is C=CC(=O)NC(=C)CC(C)NC(=O)c1ccc(NC(=O)c2cccc(Br)n2)cc1.
What is the InChIKey of 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is LXNTTZHGIFIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-4-19(27)23-13(2)12-14(3)24-20(28)15-8-10-16(11-9-15)25-21(29)17-6-5-7-18(22)26-17/h4-11,14H,1-2,12H2,3H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide?
6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 457.33 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[4-(prop-2-enoylamino)pent-4-en-2-ylcarbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166841000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).