(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide

C28H23FN6O3S — CID 118323778

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ncsc3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H23FN6O3S/c1-16(36)22-13-34(24-5-2-17(8-21(22)24)18-6-7-31-32-11-18)14-27(37)35-12-19(29)9-25(35)28(38)33-20-3-4-23-26(10-20)39-15-30-23/h2-8,10-11,13,15,19,25H,9,12,14H2,1H3,(H,33,38)/t19-,25+/m1/s1
InChIKeyIUPKZZXZHNYBFP-CLOONOSVSA-N
MW542.60 g/mol
LogP4.49
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323778) has the molecular formula C28H23FN6O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-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-6-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323778
Molecular FormulaC28H23FN6O3S
Molecular Weight542.60 g/mol
Exact Mass542.15
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ncsc3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H23FN6O3S/c1-16(36)22-13-34(24-5-2-17(8-21(22)24)18-6-7-31-32-11-18)14-27(37)35-12-19(29)9-25(35)28(38)33-20-3-4-23-26(10-20)39-15-30-23/h2-8,10-11,13,15,19,25H,9,12,14H2,1H3,(H,33,38)/t19-,25+/m1/s1
InChIKeyIUPKZZXZHNYBFP-CLOONOSVSA-N
XLogP4.49
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-6-yl)-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-6-yl)-4-fluoropyrrolidine-2-carboxamide (CID 118323778) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-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-6-yl)-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-6-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ncsc3c2)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-6-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IUPKZZXZHNYBFP-CLOONOSVSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c1-16(36)22-13-34(24-5-2-17(8-21(22)24)18-6-7-31-32-11-18)14-27(37)35-12-19(29)9-25(35)28(38)33-20-3-4-23-26(10-20)39-15-30-23/h2-8,10-11,13,15,19,25H,9,12,14H2,1H3,(H,33,38)/t19-,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-6-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,3-benzothiazol-6-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.49, 6 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-6-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).