(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

C30H24Cl2FN7O3 — CID 118323484

IUPAC(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
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H24Cl2FN7O3/c1-16(41)23-14-39(26-5-2-17(8-22(23)26)18-6-7-34-35-11-18)15-28(42)40-13-20(33)10-27(40)30(43)37-25-12-36-38-29(25)21-4-3-19(31)9-24(21)32/h2-9,11-12,14,20,27H,10,13,15H2,1H3,(H,36,38)(H,37,43)/t20-,27+/m1/s1
InChIKeyHKEULSXQSGTSGV-HRFSGMKKSA-N
MW620.47 g/mol
LogP5.58
Rot. Bonds7

About (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

(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 (PubChem CID 118323484) has the molecular formula C30H24Cl2FN7O3 and a molecular weight of 620.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118323484
Molecular FormulaC30H24Cl2FN7O3
Molecular Weight620.47 g/mol
Exact Mass619.13
IUPAC Name(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
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H24Cl2FN7O3/c1-16(41)23-14-39(26-5-2-17(8-22(23)26)18-6-7-34-35-11-18)15-28(42)40-13-20(33)10-27(40)30(43)37-25-12-36-38-29(25)21-4-3-19(31)9-24(21)32/h2-9,11-12,14,20,27H,10,13,15H2,1H3,(H,36,38)(H,37,43)/t20-,27+/m1/s1
InChIKeyHKEULSXQSGTSGV-HRFSGMKKSA-N
XLogP5.58
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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]-N-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cn[nH]c2-c2ccc(Cl)cc2Cl)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (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?
The InChIKey is HKEULSXQSGTSGV-HRFSGMKKSA-N. The full InChI is InChI=1S/C30H24Cl2FN7O3/c1-16(41)23-14-39(26-5-2-17(8-22(23)26)18-6-7-34-35-11-18)15-28(42)40-13-20(33)10-27(40)30(43)37-25-12-36-38-29(25)21-4-3-19(31)9-24(21)32/h2-9,11-12,14,20,27H,10,13,15H2,1H3,(H,36,38)(H,37,43)/t20-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).