(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide

C30H30FN7O4 — CID 147317571

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)C3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H30FN7O4/c1-16-8-22-25(11-27(16)40)36(3)35-29(22)34-30(42)26-10-20(31)13-38(26)28(41)15-37-14-23(17(2)39)21-9-18(4-5-24(21)37)19-6-7-32-33-12-19/h4-7,9,12,14,16,20,26H,8,10-11,13,15H2,1-3H3,(H,34,35,42)/t16?,20-,26+/m1/s1
InChIKeyCZEBSTIMRAPMNV-OYISTZKKSA-N
MW571.61 g/mol
LogP2.92
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 147317571) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID147317571
Molecular FormulaC30H30FN7O4
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)C3)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H30FN7O4/c1-16-8-22-25(11-27(16)40)36(3)35-29(22)34-30(42)26-10-20(31)13-38(26)28(41)15-37-14-23(17(2)39)21-9-18(4-5-24(21)37)19-6-7-32-33-12-19/h4-7,9,12,14,16,20,26H,8,10-11,13,15H2,1-3H3,(H,34,35,42)/t16?,20-,26+/m1/s1
InChIKeyCZEBSTIMRAPMNV-OYISTZKKSA-N
XLogP2.92
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide (CID 147317571) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-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-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nn(C)c3c2CC(C)C(=O)C3)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CZEBSTIMRAPMNV-OYISTZKKSA-N. The full InChI is InChI=1S/C30H30FN7O4/c1-16-8-22-25(11-27(16)40)36(3)35-29(22)34-30(42)26-10-20(31)13-38(26)28(41)15-37-14-23(17(2)39)21-9-18(4-5-24(21)37)19-6-7-32-33-12-19/h4-7,9,12,14,16,20,26H,8,10-11,13,15H2,1-3H3,(H,34,35,42)/t16?,20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,5-dimethyl-6-oxo-5,7-dihydro-4H-indazol-3-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 147317571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).