N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide

C21H22ClN7O4S — CID 134155860

IUPACN-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)n1cccn1
InChIInChI=1S/C21H22ClN7O4S/c1-13-20(29-21(26-13)16(12-19(22)27-29)24-9-8-23-14(2)30)15-5-6-17(33-3)18(11-15)34(31,32)28-10-4-7-25-28/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,30)
InChIKeyUUSQIPCGWYYEAK-UHFFFAOYSA-N
MW503.97 g/mol
LogP2.35
Rot. Bonds8

About N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide

N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide (PubChem CID 134155860) has the molecular formula C21H22ClN7O4S and a molecular weight of 503.97 g/mol. Its IUPAC name is N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide
PubChem CID134155860
Molecular FormulaC21H22ClN7O4S
Molecular Weight503.97 g/mol
Exact Mass503.11
IUPAC NameN-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)n1cccn1
InChIInChI=1S/C21H22ClN7O4S/c1-13-20(29-21(26-13)16(12-19(22)27-29)24-9-8-23-14(2)30)15-5-6-17(33-3)18(11-15)34(31,32)28-10-4-7-25-28/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,30)
InChIKeyUUSQIPCGWYYEAK-UHFFFAOYSA-N
XLogP2.35
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide (CID 134155860) is N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide is COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)n1cccn1.
What is the InChIKey of N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide?
The InChIKey is UUSQIPCGWYYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O4S/c1-13-20(29-21(26-13)16(12-19(22)27-29)24-9-8-23-14(2)30)15-5-6-17(33-3)18(11-15)34(31,32)28-10-4-7-25-28/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,30).
What are the key properties of N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide?
N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide has a molecular weight of 503.97 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-chloro-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]amino]ethyl]acetamide is sourced from PubChem (CID 134155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).