N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide

C19H18ClFN4O3 — CID 168859699

IUPACN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC(NC(=O)C12CC(C1)C2)c1cccnn1
InChIInChI=1S/C19H18ClFN4O3/c20-13-4-3-12(6-14(13)21)28-10-16(26)23-17(15-2-1-5-22-25-15)24-18(27)19-7-11(8-19)9-19/h1-6,11,17H,7-10H2,(H,23,26)(H,24,27)
InChIKeyTVYLROTZVYPMTB-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.38
Rot. Bonds7

About N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 168859699) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID168859699
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC NameN-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC(NC(=O)C12CC(C1)C2)c1cccnn1
InChIInChI=1S/C19H18ClFN4O3/c20-13-4-3-12(6-14(13)21)28-10-16(26)23-17(15-2-1-5-22-25-15)24-18(27)19-7-11(8-19)9-19/h1-6,11,17H,7-10H2,(H,23,26)(H,24,27)
InChIKeyTVYLROTZVYPMTB-UHFFFAOYSA-N
XLogP2.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-(2-methylfuran-3-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 168859691
N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
CID 155264592
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] pyridine-3-carboxylate
CID 166666355
(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-ethoxyphenyl)methyl]bicyclo[2.1.1]hexane-1-carboxamide
CID 167012476
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
CID 47155227
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736201

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 168859699) is N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC(NC(=O)C12CC(C1)C2)c1cccnn1.
What is the InChIKey of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is TVYLROTZVYPMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c20-13-4-3-12(6-14(13)21)28-10-16(26)23-17(15-2-1-5-22-25-15)24-18(27)19-7-11(8-19)9-19/h1-6,11,17H,7-10H2,(H,23,26)(H,24,27).
What are the key properties of N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 404.83 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 168859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).