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

C28H28FN7O2S — CID 59011289

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-ylpropanamide

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylpropanamide (PubChem CID 59011289) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 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-ylpropanamide.

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-ylpropanamide
• PubChem CID: 59011289
• Molecular Formula: C28H28FN7O2S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.20
• 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-ylpropanamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)C(C)N3CCCC3)cc1F)CC2
• InChI: InChI=1S/C28H28FN7O2S/c1-16(35-12-3-4-13-35)27(38)32-19-7-10-23(21(29)14-19)36-25-20(24(34-36)18-6-5-11-30-15-18)8-9-22-26(25)39-28(33-22)31-17(2)37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,32,38)(H,31,33,37)
• InChIKey: MXLKHYBVMWNHQB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.68
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-ylpropanamide?

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-ylpropanamide (CID 59011289) 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-ylpropanamide.

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-ylpropanamide?

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-ylpropanamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)C(C)N3CCCC3)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-ylpropanamide?

The InChIKey is MXLKHYBVMWNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-16(35-12-3-4-13-35)27(38)32-19-7-10-23(21(29)14-19)36-25-20(24(34-36)18-6-5-11-30-15-18)8-9-22-26(25)39-28(33-22)31-17(2)37/h5-7,10-11,14-16H,3-4,8-9,12-13H2,1-2H3,(H,32,38)(H,31,33,37).

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-ylpropanamide?

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-2-pyrrolidin-1-ylpropanamide has a molecular weight of 545.64 g/mol, XLogP of 4.68, 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-ylpropanamide is sourced from PubChem (CID 59011289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).