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

C31H28N8O3S2 — CID 146238499

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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](C)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H28N8O3S2/c1-17-10-26(29(42)36-30-35-24(16-44-30)28-18(2)34-31-38(28)8-9-43-31)39(13-17)27(41)15-37-14-23(19(3)40)22-11-20(4-5-25(22)37)21-6-7-32-33-12-21/h4-9,11-12,14,16-17,26H,10,13,15H2,1-3H3,(H,35,36,42)/t17-,26+/m1/s1
InChIKeyKBFSIBRLRAADOJ-QUGAMOGWSA-N
MW624.75 g/mol
LogP5.32
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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-methyl-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 146238499) has the molecular formula C31H28N8O3S2 and a molecular weight of 624.75 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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-methyl-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID146238499
Molecular FormulaC31H28N8O3S2
Molecular Weight624.75 g/mol
Exact Mass624.17
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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](C)C[C@H]2C(=O)Nc2nc(-c3c(C)nc4sccn34)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H28N8O3S2/c1-17-10-26(29(42)36-30-35-24(16-44-30)28-18(2)34-31-38(28)8-9-43-31)39(13-17)27(41)15-37-14-23(19(3)40)22-11-20(4-5-25(22)37)21-6-7-32-33-12-21/h4-9,11-12,14,16-17,26H,10,13,15H2,1-3H3,(H,35,36,42)/t17-,26+/m1/s1
InChIKeyKBFSIBRLRAADOJ-QUGAMOGWSA-N
XLogP5.32
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 118323531
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide
CID 144912301
1-[2-[4-fluoro-2-[[4-(6-methyl-7H-imidazo[1,2-a]imidazol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 137434869
1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(4,7-difluoro-2,3-dihydro-1H-inden-1-yl)-4-fluoropyrrolidine-2-carboxamide
CID 123758107
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 118323484
1-[2-[(2S,4R)-4-fluoro-2-(pyridin-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138626418
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2,4-dichlorophenyl)pyrazolidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 139208188
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415
9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
CID 146238422
1-[2-[(2S,4R)-2-[(2,2-dimethyl-3H-1-benzofuran-6-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 138525590
1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 168939109
1-[2-[(2S,4R)-4-fluoro-2-[[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindole-3-carboxamide
CID 126654047

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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-methyl-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 146238499) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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-methyl-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-methyl-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](C)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-methyl-N-[4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KBFSIBRLRAADOJ-QUGAMOGWSA-N. The full InChI is InChI=1S/C31H28N8O3S2/c1-17-10-26(29(42)36-30-35-24(16-44-30)28-18(2)34-31-38(28)8-9-43-31)39(13-17)27(41)15-37-14-23(19(3)40)22-11-20(4-5-25(22)37)21-6-7-32-33-12-21/h4-9,11-12,14,16-17,26H,10,13,15H2,1-3H3,(H,35,36,42)/t17-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-methyl-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-methyl-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 624.75 g/mol, XLogP of 5.32, 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-methyl-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 146238499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).