2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide

C22H24ClF3N4O2 — CID 168791126

IUPAC2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H24ClF3N4O2/c23-13-19(31)30(11-7-15-2-1-3-17(24)12-15)20(16-6-10-27-28-14-16)21(32)29-18-4-8-22(25,26)9-5-18/h1-3,6,10,12,14,18,20H,4-5,7-9,11,13H2,(H,29,32)
InChIKeyWRQIDZAOYKXSLZ-UHFFFAOYSA-N
MW468.91 g/mol
LogP3.66
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide

2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide (PubChem CID 168791126) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide
PubChem CID168791126
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C22H24ClF3N4O2/c23-13-19(31)30(11-7-15-2-1-3-17(24)12-15)20(16-6-10-27-28-14-16)21(32)29-18-4-8-22(25,26)9-5-18/h1-3,6,10,12,14,18,20H,4-5,7-9,11,13H2,(H,29,32)
InChIKeyWRQIDZAOYKXSLZ-UHFFFAOYSA-N
XLogP3.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

WO2021219089, INSCoV-601J
CID 162533820
WO2021219089, INSCoV-601J (2)
CID 162533823
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 165138689
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide
CID 165140402
WO2021219089, INSCoV-558A
CID 162533718
WO2021219089, INSCoV-537
CID 162533700
[4-[(2,6-Difluorophenyl)methylamino]piperidin-1-yl]-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 57982893
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-4-ylacetyl)pyrrolidine-2-carboxamide
CID 165138495
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 165139161
Tert-butyl 2-[[2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-2-pyridazin-4-ylacetyl]amino]acetate
CID 168791123
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
CID 168791135
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(2-morpholin-4-ylethyl)-2-pyridazin-4-ylacetamide
CID 168791146

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide (CID 168791126) is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide?
The InChIKey is WRQIDZAOYKXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c23-13-19(31)30(11-7-15-2-1-3-17(24)12-15)20(16-6-10-27-28-14-16)21(32)29-18-4-8-22(25,26)9-5-18/h1-3,6,10,12,14,18,20H,4-5,7-9,11,13H2,(H,29,32).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide?
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide has a molecular weight of 468.91 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyridazin-4-ylacetamide is sourced from PubChem (CID 168791126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).