1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C23H19BrFN9O3 — CID 118323639

IUPAC1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C23H19BrFN9O3/c24-18-8-27-9-19(30-18)31-23(37)17-6-14(25)10-33(17)20(35)11-34-16-2-1-12(13-3-4-28-29-7-13)5-15(16)21(32-34)22(26)36/h1-5,7-9,14,17H,6,10-11H2,(H2,26,36)(H,30,31,37)/t14-,17+/m1/s1
InChIKeySTTIZKZGCUGBCW-PBHICJAKSA-N
MW568.37 g/mol
LogP1.72
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323639) has the molecular formula C23H19BrFN9O3 and a molecular weight of 568.37 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323639
Molecular FormulaC23H19BrFN9O3
Molecular Weight568.37 g/mol
Exact Mass567.08
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C23H19BrFN9O3/c24-18-8-27-9-19(30-18)31-23(37)17-6-14(25)10-33(17)20(35)11-34-16-2-1-12(13-3-4-28-29-7-13)5-15(16)21(32-34)22(26)36/h1-5,7-9,14,17H,6,10-11H2,(H2,26,36)(H,30,31,37)/t14-,17+/m1/s1
InChIKeySTTIZKZGCUGBCW-PBHICJAKSA-N
XLogP1.72
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323639) is 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is STTIZKZGCUGBCW-PBHICJAKSA-N. The full InChI is InChI=1S/C23H19BrFN9O3/c24-18-8-27-9-19(30-18)31-23(37)17-6-14(25)10-33(17)20(35)11-34-16-2-1-12(13-3-4-28-29-7-13)5-15(16)21(32-34)22(26)36/h1-5,7-9,14,17H,6,10-11H2,(H2,26,36)(H,30,31,37)/t14-,17+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 568.37 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).