N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C23H29N5O3S — CID 135217329

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCCSc1cc(N2CC[C@@H](NC(C)=O)C2)c2nc(C)c(-c3ccc(OC)c(OC)c3)n2n1
InChIInChI=1S/C23H29N5O3S/c1-6-32-21-12-18(27-10-9-17(13-27)25-15(3)29)23-24-14(2)22(28(23)26-21)16-7-8-19(30-4)20(11-16)31-5/h7-8,11-12,17H,6,9-10,13H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyPHALUTNHHVMZPI-QGZVFWFLSA-N
MW455.58 g/mol
LogP3.55
Rot. Bonds7

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217329) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217329
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCCSc1cc(N2CC[C@@H](NC(C)=O)C2)c2nc(C)c(-c3ccc(OC)c(OC)c3)n2n1
InChIInChI=1S/C23H29N5O3S/c1-6-32-21-12-18(27-10-9-17(13-27)25-15(3)29)23-24-14(2)22(28(23)26-21)16-7-8-19(30-4)20(11-16)31-5/h7-8,11-12,17H,6,9-10,13H2,1-5H3,(H,25,29)/t17-/m1/s1
InChIKeyPHALUTNHHVMZPI-QGZVFWFLSA-N
XLogP3.55
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217329) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is CCSc1cc(N2CC[C@@H](NC(C)=O)C2)c2nc(C)c(-c3ccc(OC)c(OC)c3)n2n1.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is PHALUTNHHVMZPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-6-32-21-12-18(27-10-9-17(13-27)25-15(3)29)23-24-14(2)22(28(23)26-21)16-7-8-19(30-4)20(11-16)31-5/h7-8,11-12,17H,6,9-10,13H2,1-5H3,(H,25,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-6-ethylsulfanyl-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).