N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide

C22H17BrFN3O2 — CID 55904223

IUPACN-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(C=Cc1cc(Br)ccc1F)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C22H17BrFN3O2/c23-18-5-6-20(24)17(13-18)4-7-21(28)26-14-15-2-1-3-19(12-15)27-22(29)16-8-10-25-11-9-16/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyNATOTNSVKLTXBU-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.57
Rot. Bonds6

About N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 55904223) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID55904223
Molecular FormulaC22H17BrFN3O2
Molecular Weight454.30 g/mol
Exact Mass453.05
IUPAC NameN-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESO=C(C=Cc1cc(Br)ccc1F)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C22H17BrFN3O2/c23-18-5-6-20(24)17(13-18)4-7-21(28)26-14-15-2-1-3-19(12-15)27-22(29)16-8-10-25-11-9-16/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyNATOTNSVKLTXBU-UHFFFAOYSA-N
XLogP4.57
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
N-[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 47064649
N-[3-[(pyridine-4-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926411
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 7977670
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide (CID 55904223) is N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide is O=C(C=Cc1cc(Br)ccc1F)NCc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is NATOTNSVKLTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c23-18-5-6-20(24)17(13-18)4-7-21(28)26-14-15-2-1-3-19(12-15)27-22(29)16-8-10-25-11-9-16/h1-13H,14H2,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide?
N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 454.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55904223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).