(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H23BrClFN8O3 — CID 126642968

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C28H23BrClFN8O3/c1-14-5-25-32-10-17(11-39(25)35-14)16-3-4-21-20(6-16)27(15(2)40)36-38(21)13-26(41)37-12-19(31)9-22(37)28(42)34-24-8-18(30)7-23(29)33-24/h3-8,10-11,19,22H,9,12-13H2,1-2H3,(H,33,34,42)/t19-,22+/m1/s1
InChIKeyNWTSQZFZCQYERA-KNQAVFIVSA-N
MW653.90 g/mol
LogP4.65
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642968) has the molecular formula C28H23BrClFN8O3 and a molecular weight of 653.90 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642968
Molecular FormulaC28H23BrClFN8O3
Molecular Weight653.90 g/mol
Exact Mass652.07
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C28H23BrClFN8O3/c1-14-5-25-32-10-17(11-39(25)35-14)16-3-4-21-20(6-16)27(15(2)40)36-38(21)13-26(41)37-12-19(31)9-22(37)28(42)34-24-8-18(30)7-23(29)33-24/h3-8,10-11,19,22H,9,12-13H2,1-2H3,(H,33,34,42)/t19-,22+/m1/s1
InChIKeyNWTSQZFZCQYERA-KNQAVFIVSA-N
XLogP4.65
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.90
LogP ≤ 54.65
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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642968) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(Cl)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NWTSQZFZCQYERA-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H23BrClFN8O3/c1-14-5-25-32-10-17(11-39(25)35-14)16-3-4-21-20(6-16)27(15(2)40)36-38(21)13-26(41)37-12-19(31)9-22(37)28(42)34-24-8-18(30)7-23(29)33-24/h3-8,10-11,19,22H,9,12-13H2,1-2H3,(H,33,34,42)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 653.90 g/mol, XLogP of 4.65, 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).