(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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H24BrFN8O3 — CID 126642958

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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C28H24BrFN8O3/c1-15(39)27-20-10-17(18-7-9-25-31-16(2)34-38(25)12-18)6-8-21(20)37(35-27)14-26(40)36-13-19(30)11-22(36)28(41)33-24-5-3-4-23(29)32-24/h3-10,12,19,22H,11,13-14H2,1-2H3,(H,32,33,41)/t19-,22+/m1/s1
InChIKeyZBMOINZOPNVADI-KNQAVFIVSA-N
MW619.46 g/mol
LogP3.99
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-2-pyridinyl)-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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642958) has the molecular formula C28H24BrFN8O3 and a molecular weight of 619.46 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-2-pyridinyl)-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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642958
Molecular FormulaC28H24BrFN8O3
Molecular Weight619.46 g/mol
Exact Mass618.11
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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C28H24BrFN8O3/c1-15(39)27-20-10-17(18-7-9-25-31-16(2)34-38(25)12-18)6-8-21(20)37(35-27)14-26(40)36-13-19(30)11-22(36)28(41)33-24-5-3-4-23(29)32-24/h3-10,12,19,22H,11,13-14H2,1-2H3,(H,32,33,41)/t19-,22+/m1/s1
InChIKeyZBMOINZOPNVADI-KNQAVFIVSA-N
XLogP3.99
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2-pyridinyl)-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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642958) 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-2-pyridinyl)-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-2-pyridinyl)-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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZBMOINZOPNVADI-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H24BrFN8O3/c1-15(39)27-20-10-17(18-7-9-25-31-16(2)34-38(25)12-18)6-8-21(20)37(35-27)14-26(40)36-13-19(30)11-22(36)28(41)33-24-5-3-4-23(29)32-24/h3-10,12,19,22H,11,13-14H2,1-2H3,(H,32,33,41)/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-2-pyridinyl)-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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 619.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).