1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C30H25FN8O3S2 — CID 123867759

IUPAC1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H25FN8O3S2/c1-16-27(38-7-8-43-30(38)34-16)23-15-44-29(35-23)36-28(42)25-10-20(31)12-39(25)26(41)14-37-13-22(17(2)40)21-9-18(3-4-24(21)37)19-5-6-32-33-11-19/h3-9,11,13,15,20,25H,10,12,14H2,1-2H3,(H,35,36,42)
InChIKeyAPRHJQJOENSTFN-UHFFFAOYSA-N
MW628.72 g/mol
LogP5.02
Rot. Bonds7

About 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 123867759) has the molecular formula C30H25FN8O3S2 and a molecular weight of 628.72 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID123867759
Molecular FormulaC30H25FN8O3S2
Molecular Weight628.72 g/mol
Exact Mass628.15
IUPAC Name1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H25FN8O3S2/c1-16-27(38-7-8-43-30(38)34-16)23-15-44-29(35-23)36-28(42)25-10-20(31)12-39(25)26(41)14-37-13-22(17(2)40)21-9-18(3-4-24(21)37)19-5-6-32-33-11-19/h3-9,11,13,15,20,25H,10,12,14H2,1-2H3,(H,35,36,42)
InChIKeyAPRHJQJOENSTFN-UHFFFAOYSA-N
XLogP5.02
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469619
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168273837
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168279455
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(4-(2,2,2-trifluoroethyl) thiazol-2-yl)pyrrolidine-2-carboxamide
CID 126623410
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(4-bromothiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623678
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(4-chlorothiazol-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643242
1-ethyl-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16593054
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(4-(6-methylimidazo[2,1-b]thiazol-5-yl)thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118322521
[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355277
US9796741, cmp No. 54
CID 118323531
1-(2-((2S,4R)-4-fluoro-2-(4-(6-methylimidazo[2,1-b]thiazol-5-yl)thiazol-2-ylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 118323554
US9796741, cmp No. 57
CID 118323657

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 123867759) is 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is APRHJQJOENSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O3S2/c1-16-27(38-7-8-43-30(38)34-16)23-15-44-29(35-23)36-28(42)25-10-20(31)12-39(25)26(41)14-37-13-22(17(2)40)21-9-18(3-4-24(21)37)19-5-6-32-33-11-19/h3-9,11,13,15,20,25H,10,12,14H2,1-2H3,(H,35,36,42).
What are the key properties of 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 628.72 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123867759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).