2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide

C18H20F3N5O2 — CID 122321243

IUPAC2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)NCCNc2cc(N3CCCC3)cnn2)c1F
InChIInChI=1S/C18H20F3N5O2/c1-28-17-15(20)12(9-13(19)16(17)21)18(27)23-5-4-22-14-8-11(10-24-25-14)26-6-2-3-7-26/h8-10H,2-7H2,1H3,(H,22,25)(H,23,27)
InChIKeyGXVBYZGVKBNQOV-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.34
Rot. Bonds7

About 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide

2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide (PubChem CID 122321243) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
PubChem CID122321243
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)NCCNc2cc(N3CCCC3)cnn2)c1F
InChIInChI=1S/C18H20F3N5O2/c1-28-17-15(20)12(9-13(19)16(17)21)18(27)23-5-4-22-14-8-11(10-24-25-14)26-6-2-3-7-26/h8-10H,2-7H2,1H3,(H,22,25)(H,23,27)
InChIKeyGXVBYZGVKBNQOV-UHFFFAOYSA-N
XLogP2.34
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122321196
2-(4-methoxyphenoxy)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321167
2-(4-methoxy-3-methylphenyl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321241
3-fluoro-4-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122321616
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122321030
5-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122321690
1-(3-methoxyphenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321061
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,4,5-trifluoro-3-methoxybenzamide
CID 122293671
8-methoxy-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-oxochromene-3-carboxamide
CID 122321528
2-(2-chloro-6-fluorophenyl)-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321685
1-(2-methoxyphenyl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]cyclopropane-1-carboxamide
CID 122321142
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 122321037

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide (CID 122321243) is 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide is COc1c(F)c(F)cc(C(=O)NCCNc2cc(N3CCCC3)cnn2)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The InChIKey is GXVBYZGVKBNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-28-17-15(20)12(9-13(19)16(17)21)18(27)23-5-4-22-14-8-11(10-24-25-14)26-6-2-3-7-26/h8-10H,2-7H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide has a molecular weight of 395.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methoxy-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122321243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).