(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C28H25BrFN9O3 — CID 126623144

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C28H25BrFN9O3/c1-14-27(29)33-23(10-31-14)34-28(42)22-9-19(30)12-37(22)25(41)13-38-21-6-4-17(8-20(21)26(36-38)15(2)40)18-5-7-24-32-16(3)35-39(24)11-18/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,42)/t19-,22+/m1/s1
InChIKeyHVNUSNKPBABROZ-KNQAVFIVSA-N
MW634.47 g/mol
LogP3.70
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623144) has the molecular formula C28H25BrFN9O3 and a molecular weight of 634.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623144
Molecular FormulaC28H25BrFN9O3
Molecular Weight634.47 g/mol
Exact Mass633.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C28H25BrFN9O3/c1-14-27(29)33-23(10-31-14)34-28(42)22-9-19(30)12-37(22)25(41)13-38-21-6-4-17(8-20(21)26(36-38)15(2)40)18-5-7-24-32-16(3)35-39(24)11-18/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,42)/t19-,22+/m1/s1
InChIKeyHVNUSNKPBABROZ-KNQAVFIVSA-N
XLogP3.70
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-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-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126623144) is (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HVNUSNKPBABROZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H25BrFN9O3/c1-14-27(29)33-23(10-31-14)34-28(42)22-9-19(30)12-37(22)25(41)13-38-21-6-4-17(8-20(21)26(36-38)15(2)40)18-5-7-24-32-16(3)35-39(24)11-18/h4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,33,34,42)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 634.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).