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

C26H22BrFN6O3 — CID 118323357

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22BrFN6O3/c1-15(35)22-13-33(23-3-2-16(6-21(22)23)17-4-5-30-31-9-17)14-25(36)34-12-19(28)8-24(34)26(37)32-20-7-18(27)10-29-11-20/h2-7,9-11,13,19,24H,8,12,14H2,1H3,(H,32,37)/t19-,24+/m1/s1
InChIKeyKBQQNSNKXFHXDY-DVECYGJZSA-N
MW565.40 g/mol
LogP4.04
Rot. Bonds6

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323357) has the molecular formula C26H22BrFN6O3 and a molecular weight of 565.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323357
Molecular FormulaC26H22BrFN6O3
Molecular Weight565.40 g/mol
Exact Mass564.09
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22BrFN6O3/c1-15(35)22-13-33(23-3-2-16(6-21(22)23)17-4-5-30-31-9-17)14-25(36)34-12-19(28)8-24(34)26(37)32-20-7-18(27)10-29-11-20/h2-7,9-11,13,19,24H,8,12,14H2,1H3,(H,32,37)/t19-,24+/m1/s1
InChIKeyKBQQNSNKXFHXDY-DVECYGJZSA-N
XLogP4.04
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118323357) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-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-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KBQQNSNKXFHXDY-DVECYGJZSA-N. The full InChI is InChI=1S/C26H22BrFN6O3/c1-15(35)22-13-33(23-3-2-16(6-21(22)23)17-4-5-30-31-9-17)14-25(36)34-12-19(28)8-24(34)26(37)32-20-7-18(27)10-29-11-20/h2-7,9-11,13,19,24H,8,12,14H2,1H3,(H,32,37)/t19-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 565.40 g/mol, XLogP of 4.04, 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-(5-bromo-3-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).