(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

C29H25FN6O3S — CID 118323621

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H25FN6O3S/c1-17(37)22-15-35(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)16-28(38)36-14-20(30)11-25(36)29(39)31-13-27-34-23-4-2-3-5-26(23)40-27/h2-10,12,15,20,25H,11,13-14,16H2,1H3,(H,31,39)/t20-,25+/m1/s1
InChIKeyUTHKOMZXWNHBID-NLFFAJNJSA-N
MW556.62 g/mol
LogP4.17
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323621) has the molecular formula C29H25FN6O3S and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323621
Molecular FormulaC29H25FN6O3S
Molecular Weight556.62 g/mol
Exact Mass556.17
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C29H25FN6O3S/c1-17(37)22-15-35(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)16-28(38)36-14-20(30)11-25(36)29(39)31-13-27-34-23-4-2-3-5-26(23)40-27/h2-10,12,15,20,25H,11,13-14,16H2,1H3,(H,31,39)/t20-,25+/m1/s1
InChIKeyUTHKOMZXWNHBID-NLFFAJNJSA-N
XLogP4.17
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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acs.jmedchem.1c00409_ST.211
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1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(2-methyl-1,3-thiazol-5-yl)-1H-indazole-3-carboxamide
CID 139431487
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
1-ethyl-N-[(E)-(4-fluorophenyl)methylideneamino]-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
CID 156009718
1-ethyl-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
CID 156018056
US9796741, cmp No. 38
CID 118323623
5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 118696329
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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]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 118323621) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2nc3ccccc3s2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UTHKOMZXWNHBID-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H25FN6O3S/c1-17(37)22-15-35(24-7-6-18(10-21(22)24)19-8-9-32-33-12-19)16-28(38)36-14-20(30)11-25(36)29(39)31-13-27-34-23-4-2-3-5-26(23)40-27/h2-10,12,15,20,25H,11,13-14,16H2,1H3,(H,31,39)/t20-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(1,3-benzothiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).