(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

C27H24FN9O3 — CID 126642841

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnn2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C27H24FN9O3/c1-15-8-24-29-11-18(12-37(24)33-15)17-5-6-21-20(9-17)26(16(2)38)34-36(21)14-25(39)35-13-19(28)10-22(35)27(40)31-23-4-3-7-30-32-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,31,32,40)/t19-,22+/m1/s1
InChIKeyVQAWCSQZYBJUGN-KNQAVFIVSA-N
MW541.55 g/mol
LogP2.62
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (PubChem CID 126642841) has the molecular formula C27H24FN9O3 and a molecular weight of 541.55 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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
PubChem CID126642841
Molecular FormulaC27H24FN9O3
Molecular Weight541.55 g/mol
Exact Mass541.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnn2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C27H24FN9O3/c1-15-8-24-29-11-18(12-37(24)33-15)17-5-6-21-20(9-17)26(16(2)38)34-36(21)14-25(39)35-13-19(28)10-22(35)27(40)31-23-4-3-7-30-32-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,31,32,40)/t19-,22+/m1/s1
InChIKeyVQAWCSQZYBJUGN-KNQAVFIVSA-N
XLogP2.62
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (CID 126642841) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccnn2)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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is VQAWCSQZYBJUGN-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H24FN9O3/c1-15-8-24-29-11-18(12-37(24)33-15)17-5-6-21-20(9-17)26(16(2)38)34-36(21)14-25(39)35-13-19(28)10-22(35)27(40)31-23-4-3-7-30-32-23/h3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,31,32,40)/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]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 2.62, 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126642841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).