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

C26H22ClFN6O3 — CID 118323476

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22ClFN6O3/c1-15(35)20-13-33(21-6-5-16(9-19(20)21)17-7-8-29-30-11-17)14-25(36)34-12-18(28)10-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-9,11,13,18,22H,10,12,14H2,1H3,(H,31,32,37)/t18-,22+/m1/s1
InChIKeyLOWVSOZSDFEWBG-GCJKJVERSA-N
MW520.95 g/mol
LogP3.93
Rot. Bonds6

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323476) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323476
Molecular FormulaC26H22ClFN6O3
Molecular Weight520.95 g/mol
Exact Mass520.14
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22ClFN6O3/c1-15(35)20-13-33(21-6-5-16(9-19(20)21)17-7-8-29-30-11-17)14-25(36)34-12-18(28)10-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-9,11,13,18,22H,10,12,14H2,1H3,(H,31,32,37)/t18-,22+/m1/s1
InChIKeyLOWVSOZSDFEWBG-GCJKJVERSA-N
XLogP3.93
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 58981175
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CID 58981186

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118323476) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LOWVSOZSDFEWBG-GCJKJVERSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c1-15(35)20-13-33(21-6-5-16(9-19(20)21)17-7-8-29-30-11-17)14-25(36)34-12-18(28)10-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-9,11,13,18,22H,10,12,14H2,1H3,(H,31,32,37)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 520.95 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 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-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).