N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C21H24FN5O2 — CID 135217196

IUPACN-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F
InChIInChI=1S/C21H24FN5O2/c1-12-9-18(26-8-7-16(11-26)24-14(3)28)21-23-13(2)20(27(21)25-12)15-5-6-19(29-4)17(22)10-15/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyXOPZGRGTLBTEHS-MRXNPFEDSA-N
MW397.45 g/mol
LogP2.88
Rot. Bonds4

About N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217196) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217196
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC NameN-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F
InChIInChI=1S/C21H24FN5O2/c1-12-9-18(26-8-7-16(11-26)24-14(3)28)21-23-13(2)20(27(21)25-12)15-5-6-19(29-4)17(22)10-15/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeyXOPZGRGTLBTEHS-MRXNPFEDSA-N
XLogP2.88
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217196) is N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1F.
What is the InChIKey of N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is XOPZGRGTLBTEHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-9-18(26-8-7-16(11-26)24-14(3)28)21-23-13(2)20(27(21)25-12)15-5-6-19(29-4)17(22)10-15/h5-6,9-10,16H,7-8,11H2,1-4H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).