(3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C24H28F3N7OS — CID 166594752

About (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166594752) has the molecular formula C24H28F3N7OS and a molecular weight of 519.60 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• PubChem CID: 166594752
• Molecular Formula: C24H28F3N7OS
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• SMILES: CC(C)c1cnn2c(NCc3nc4cc(C(F)(F)F)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
• InChI: InChI=1S/C24H28F3N7OS/c1-13(2)16-10-31-34-21(8-20(33-23(16)34)29-9-14-5-6-28-11-18(14)35)30-12-22-32-17-7-15(24(25,26)27)3-4-19(17)36-22/h3-4,7-8,10,13-14,18,28,30,35H,5-6,9,11-12H2,1-2H3,(H,29,33)/t14-,18+/m1/s1
• InChIKey: YGDUFUCOZYWMAK-KDOFPFPSSA-N
• XLogP: 4.48
• TPSA: 99.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?

The IUPAC name of (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166594752) is (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

What is the SMILES notation for (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?

The canonical SMILES for (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NCc3nc4cc(C(F)(F)F)ccc4s3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.

What is the InChIKey of (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?

The InChIKey is YGDUFUCOZYWMAK-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H28F3N7OS/c1-13(2)16-10-31-34-21(8-20(33-23(16)34)29-9-14-5-6-28-11-18(14)35)30-12-22-32-17-7-15(24(25,26)27)3-4-19(17)36-22/h3-4,7-8,10,13-14,18,28,30,35H,5-6,9,11-12H2,1-2H3,(H,29,33)/t14-,18+/m1/s1.

What are the key properties of (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?

(3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 519.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[[3-propan-2-yl-7-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166594752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).