N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide

C20H15BrF3N5O2 — CID 155482731

IUPACN-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccnc(OC)c1)c1cc(NC(=O)c2ncc(Br)cc2C(F)(F)F)ccc1N
InChIInChI=1S/C20H15BrF3N5O2/c1-31-16-6-10(4-5-27-16)17(26)13-8-12(2-3-15(13)25)29-19(30)18-14(20(22,23)24)7-11(21)9-28-18/h2-9,26H,25H2,1H3,(H,29,30)/b26-17+
InChIKeyONWQWBPWAMWGRG-YZSQISJMSA-N
MW494.27 g/mol
LogP4.52
Rot. Bonds5

About N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155482731) has the molecular formula C20H15BrF3N5O2 and a molecular weight of 494.27 g/mol. Its IUPAC name is N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155482731
Molecular FormulaC20H15BrF3N5O2
Molecular Weight494.27 g/mol
Exact Mass493.04
IUPAC NameN-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(\c1ccnc(OC)c1)c1cc(NC(=O)c2ncc(Br)cc2C(F)(F)F)ccc1N
InChIInChI=1S/C20H15BrF3N5O2/c1-31-16-6-10(4-5-27-16)17(26)13-8-12(2-3-15(13)25)29-19(30)18-14(20(22,23)24)7-11(21)9-28-18/h2-9,26H,25H2,1H3,(H,29,30)/b26-17+
InChIKeyONWQWBPWAMWGRG-YZSQISJMSA-N
XLogP4.52
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
2-fluoro-N-(2-methoxy-4-pyridinyl)-3-(trifluoromethyl)benzamide
CID 172774529
N-(4-bromo-3-methylphenyl)-2-methoxypyridine-4-carboxamide
CID 110863112
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 155574812
5-cyano-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 155482198
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-(6-methylpyridazine-4-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482723
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
N-[4-amino-3-(trifluoromethyl)phenyl]-4-bromobenzamide
CID 16771044
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide (CID 155482731) is N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide is [H]/N=C(\c1ccnc(OC)c1)c1cc(NC(=O)c2ncc(Br)cc2C(F)(F)F)ccc1N.
What is the InChIKey of N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ONWQWBPWAMWGRG-YZSQISJMSA-N. The full InChI is InChI=1S/C20H15BrF3N5O2/c1-31-16-6-10(4-5-27-16)17(26)13-8-12(2-3-15(13)25)29-19(30)18-14(20(22,23)24)7-11(21)9-28-18/h2-9,26H,25H2,1H3,(H,29,30)/b26-17+.
What are the key properties of N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 494.27 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155482731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).