N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide

C27H26FN7O2S — CID 59011260

About N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 59011260) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 59011260
• Molecular Formula: C27H26FN7O2S
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CN3CCCC3)cc1F)CC2
• InChI: InChI=1S/C27H26FN7O2S/c1-16(36)30-27-32-21-8-7-19-24(17-5-4-10-29-14-17)33-35(25(19)26(21)38-27)22-9-6-18(13-20(22)28)31-23(37)15-34-11-2-3-12-34/h4-6,9-10,13-14H,2-3,7-8,11-12,15H2,1H3,(H,31,37)(H,30,32,36)
• InChIKey: WGUWLRNRQCWSJG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide (CID 59011260) is N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CN3CCCC3)cc1F)CC2.

What is the InChIKey of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide?

The InChIKey is WGUWLRNRQCWSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c1-16(36)30-27-32-21-8-7-19-24(17-5-4-10-29-14-17)33-35(25(19)26(21)38-27)22-9-6-18(13-20(22)28)31-23(37)15-34-11-2-3-12-34/h4-6,9-10,13-14H,2-3,7-8,11-12,15H2,1H3,(H,31,37)(H,30,32,36).

What are the key properties of N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide?

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 531.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 59011260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).