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

C36H28F2N8O3S — CID 135149091

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C36H28F2N8O3S/c1-19-10-32-39-14-23(15-46(32)42-19)21-6-8-29-26(11-21)35(20(2)47)43-45(29)17-33(48)44-16-24(37)13-30(44)36(49)41-27-5-3-4-25(34(27)38)22-7-9-31-28(12-22)40-18-50-31/h3-12,14-15,18,24,30H,13,16-17H2,1-2H3,(H,41,49)/t24-,30+/m1/s1
InChIKeyKGSGSNZEEPKZRS-HLADLETHSA-N
MW690.74 g/mol
LogP6.25
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135149091) has the molecular formula C36H28F2N8O3S and a molecular weight of 690.74 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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID135149091
Molecular FormulaC36H28F2N8O3S
Molecular Weight690.74 g/mol
Exact Mass690.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C36H28F2N8O3S/c1-19-10-32-39-14-23(15-46(32)42-19)21-6-8-29-26(11-21)35(20(2)47)43-45(29)17-33(48)44-16-24(37)13-30(44)36(49)41-27-5-3-4-25(34(27)38)22-7-9-31-28(12-22)40-18-50-31/h3-12,14-15,18,24,30H,13,16-17H2,1-2H3,(H,41,49)/t24-,30+/m1/s1
InChIKeyKGSGSNZEEPKZRS-HLADLETHSA-N
XLogP6.25
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 56.25
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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135149091) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KGSGSNZEEPKZRS-HLADLETHSA-N. The full InChI is InChI=1S/C36H28F2N8O3S/c1-19-10-32-39-14-23(15-46(32)42-19)21-6-8-29-26(11-21)35(20(2)47)43-45(29)17-33(48)44-16-24(37)13-30(44)36(49)41-27-5-3-4-25(34(27)38)22-7-9-31-28(12-22)40-18-50-31/h3-12,14-15,18,24,30H,13,16-17H2,1-2H3,(H,41,49)/t24-,30+/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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 690.74 g/mol, XLogP of 6.25, 7 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-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135149091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).