2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide

C24H29ClFN5O4S — CID 168791135

IUPAC2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCN(S(=O)(=O)C2CC2)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C24H29ClFN5O4S/c25-15-22(32)31(13-7-17-2-1-3-19(26)14-17)23(18-6-10-27-28-16-18)24(33)29-20-8-11-30(12-9-20)36(34,35)21-4-5-21/h1-3,6,10,14,16,20-21,23H,4-5,7-9,11-13,15H2,(H,29,33)
InChIKeyNBAKDFYVZKOROA-UHFFFAOYSA-N
MW538.05 g/mol
LogP2.04
Rot. Bonds10

About 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide

2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide (PubChem CID 168791135) has the molecular formula C24H29ClFN5O4S and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
PubChem CID168791135
Molecular FormulaC24H29ClFN5O4S
Molecular Weight538.05 g/mol
Exact Mass537.16
IUPAC Name2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
SMILESO=C(NC1CCN(S(=O)(=O)C2CC2)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C24H29ClFN5O4S/c25-15-22(32)31(13-7-17-2-1-3-19(26)14-17)23(18-6-10-27-28-16-18)24(33)29-20-8-11-30(12-9-20)36(34,35)21-4-5-21/h1-3,6,10,14,16,20-21,23H,4-5,7-9,11-13,15H2,(H,29,33)
InChIKeyNBAKDFYVZKOROA-UHFFFAOYSA-N
XLogP2.04
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 166816137
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
CID 98364369
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 4642658
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
N-(1-ethylsulfonylpiperidin-4-yl)-3-fluorobenzamide
CID 110823002
2-(3-fluorophenyl)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32541358
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide (CID 168791135) is 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide is O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)C(c1ccnnc1)N(CCc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide?
The InChIKey is NBAKDFYVZKOROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O4S/c25-15-22(32)31(13-7-17-2-1-3-19(26)14-17)23(18-6-10-27-28-16-18)24(33)29-20-8-11-30(12-9-20)36(34,35)21-4-5-21/h1-3,6,10,14,16,20-21,23H,4-5,7-9,11-13,15H2,(H,29,33).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide?
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide has a molecular weight of 538.05 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide is sourced from PubChem (CID 168791135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).