(2S,4R)-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 118323657

IUPAC(2S,4R)-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
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=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)/t20-,25+/m1/s1
InChIKeyAPRHJQJOENSTFN-NLFFAJNJSA-N
MW628.72 g/mol
LogP5.02
Rot. Bonds7

About (2S,4R)-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

(2S,4R)-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 118323657) has the molecular formula C30H25FN8O3S2 and a molecular weight of 628.72 g/mol. Its IUPAC name is (2S,4R)-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 Name(2S,4R)-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 CID118323657
Molecular FormulaC30H25FN8O3S2
Molecular Weight628.72 g/mol
Exact Mass628.15
IUPAC Name(2S,4R)-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
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=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)/t20-,25+/m1/s1
InChIKeyAPRHJQJOENSTFN-NLFFAJNJSA-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

Analyze (2S,4R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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 (2S,4R)-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 118323657) is (2S,4R)-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 (2S,4R)-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 (2S,4R)-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)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-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-NLFFAJNJSA-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)/t20-,25+/m1/s1.
What are the key properties of (2S,4R)-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?
(2S,4R)-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 (2S,4R)-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 118323657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).