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

C28H28FN7O2S — CID 59011360

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

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 59011360) 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]-3-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]-3-pyrrolidin-1-ylpropanamide
• PubChem CID: 59011360
• 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]-3-pyrrolidin-1-ylpropanamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CCN3CCCC3)cc1F)CC2
• InChI: InChI=1S/C28H28FN7O2S/c1-17(37)31-28-33-22-8-7-20-25(18-5-4-11-30-16-18)34-36(26(20)27(22)39-28)23-9-6-19(15-21(23)29)32-24(38)10-14-35-12-2-3-13-35/h4-6,9,11,15-16H,2-3,7-8,10,12-14H2,1H3,(H,32,38)(H,31,33,37)
• InChIKey: FEFPUDFGBSHNIX-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• 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]-3-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]-3-pyrrolidin-1-ylpropanamide (CID 59011360) is N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-3-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]-3-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]-3-pyrrolidin-1-ylpropanamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)CCN3CCCC3)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]-3-pyrrolidin-1-ylpropanamide?

The InChIKey is FEFPUDFGBSHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-17(37)31-28-33-22-8-7-20-25(18-5-4-11-30-16-18)34-36(26(20)27(22)39-28)23-9-6-19(15-21(23)29)32-24(38)10-14-35-12-2-3-13-35/h4-6,9,11,15-16H,2-3,7-8,10,12-14H2,1H3,(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]-3-pyrrolidin-1-ylpropanamide?

N-[4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-fluorophenyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 545.64 g/mol, XLogP of 4.68, 7 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]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 59011360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).