4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide

C21H16ClF4N5O — CID 58514723

IUPAC4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide
SMILES[H]/N=N/c1ccc(-c2cc(F)c(C(=O)NCC)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C21H16ClF4N5O/c1-2-28-21(32)18-14(25)7-10(8-15(18)26)16-5-6-17(31-27)20(30-16)29-9-11-12(23)3-4-13(24)19(11)22/h3-8,27H,2,9H2,1H3,(H,28,32)(H,29,30)/b31-27+
InChIKeyKETMQSYWNZBZEQ-TVKQRKNISA-N
MW465.84 g/mol
LogP5.98
Rot. Bonds7

About 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide

4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide (PubChem CID 58514723) has the molecular formula C21H16ClF4N5O and a molecular weight of 465.84 g/mol. Its IUPAC name is 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide
PubChem CID58514723
Molecular FormulaC21H16ClF4N5O
Molecular Weight465.84 g/mol
Exact Mass465.10
IUPAC Name4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide
SMILES[H]/N=N/c1ccc(-c2cc(F)c(C(=O)NCC)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C21H16ClF4N5O/c1-2-28-21(32)18-14(25)7-10(8-15(18)26)16-5-6-17(31-27)20(30-16)29-9-11-12(23)3-4-13(24)19(11)22/h3-8,27H,2,9H2,1H3,(H,28,32)(H,29,30)/b31-27+
InChIKeyKETMQSYWNZBZEQ-TVKQRKNISA-N
XLogP5.98
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.84
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide with MolForge

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-6-(methylamino)pyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
CID 9802369
(3-Chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10549236
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-4-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694238
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694239
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10740939
(3-Chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10764513
(3-Chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10812183
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 11795765
(3-Chloro-4-fluorophenyl)-[4-[[[6-(ethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10550911
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-3-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 44290346
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(6-chloro-3-(2,2-difluoro-2-phenylethylamino)-2-fluorophenyl)acetamide
CID 10226645
N-(2-aminophenyl)-4-[[(6-fluoro-2-pyridinyl)amino]methyl]benzamide
CID 20786113

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide?
The IUPAC name of 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide (CID 58514723) is 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide.
What is the SMILES notation for 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide?
The canonical SMILES for 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide is [H]/N=N/c1ccc(-c2cc(F)c(C(=O)NCC)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide?
The InChIKey is KETMQSYWNZBZEQ-TVKQRKNISA-N. The full InChI is InChI=1S/C21H16ClF4N5O/c1-2-28-21(32)18-14(25)7-10(8-15(18)26)16-5-6-17(31-27)20(30-16)29-9-11-12(23)3-4-13(24)19(11)22/h3-8,27H,2,9H2,1H3,(H,28,32)(H,29,30)/b31-27+.
What are the key properties of 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide?
4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide has a molecular weight of 465.84 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-chloro-3,6-difluorophenyl)methylamino]-5-diazenyl-2-pyridinyl]-N-ethyl-2,6-difluorobenzamide is sourced from PubChem (CID 58514723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).