(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide

C37H30F2N8O3S — CID 154627637

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C37H30F2N8O3S/c1-20-9-34-40-15-25(16-47(34)43-20)23-4-7-31-28(11-23)36(21(2)48)44-46(31)18-35(49)45-17-26(38)13-32(45)37(50)41-14-22-3-6-27(29(39)10-22)24-5-8-33-30(12-24)42-19-51-33/h3-12,15-16,19,26,32H,13-14,17-18H2,1-2H3,(H,41,50)/t26-,32+/m1/s1
InChIKeyRAKIVVAUCBQYMJ-DICHSLLOSA-N
MW704.76 g/mol
LogP5.93
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 154627637) has the molecular formula C37H30F2N8O3S and a molecular weight of 704.76 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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID154627637
Molecular FormulaC37H30F2N8O3S
Molecular Weight704.76 g/mol
Exact Mass704.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C37H30F2N8O3S/c1-20-9-34-40-15-25(16-47(34)43-20)23-4-7-31-28(11-23)36(21(2)48)44-46(31)18-35(49)45-17-26(38)13-32(45)37(50)41-14-22-3-6-27(29(39)10-22)24-5-8-33-30(12-24)42-19-51-33/h3-12,15-16,19,26,32H,13-14,17-18H2,1-2H3,(H,41,50)/t26-,32+/m1/s1
InChIKeyRAKIVVAUCBQYMJ-DICHSLLOSA-N
XLogP5.93
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 55.93
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]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide (CID 154627637) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccc(-c3ccc4scnc4c3)c(F)c2)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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RAKIVVAUCBQYMJ-DICHSLLOSA-N. The full InChI is InChI=1S/C37H30F2N8O3S/c1-20-9-34-40-15-25(16-47(34)43-20)23-4-7-31-28(11-23)36(21(2)48)44-46(31)18-35(49)45-17-26(38)13-32(45)37(50)41-14-22-3-6-27(29(39)10-22)24-5-8-33-30(12-24)42-19-51-33/h3-12,15-16,19,26,32H,13-14,17-18H2,1-2H3,(H,41,50)/t26-,32+/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-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 704.76 g/mol, XLogP of 5.93, 8 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]-N-[[4-(1,3-benzothiazol-5-yl)-3-fluorophenyl]methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 154627637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).