N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C27H25F3N6OS — CID 24858667

About N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 24858667) has the molecular formula C27H25F3N6OS and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 24858667
• Molecular Formula: C27H25F3N6OS
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCCC3C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C27H25F3N6OS/c1-16(37)32-26-33-21-11-10-20-23(18-4-2-12-31-14-18)34-36(24(20)25(21)38-26)19-8-6-17(7-9-19)15-35-13-3-5-22(35)27(28,29)30/h2,4,6-9,12,14,22H,3,5,10-11,13,15H2,1H3,(H,32,33,37)
• InChIKey: SNESEQWYFPLFHY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 24858667) is N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCCC3C(F)(F)F)cc1)CC2.

What is the InChIKey of N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is SNESEQWYFPLFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6OS/c1-16(37)32-26-33-21-11-10-20-23(18-4-2-12-31-14-18)34-36(24(20)25(21)38-26)19-8-6-17(7-9-19)15-35-13-3-5-22(35)27(28,29)30/h2,4,6-9,12,14,22H,3,5,10-11,13,15H2,1H3,(H,32,33,37).

What are the key properties of N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 538.60 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-pyridin-3-yl-1-[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 24858667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).