(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C26H36FN7O3S — CID 140916783

About (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 140916783) has the molecular formula C26H36FN7O3S and a molecular weight of 545.69 g/mol. Its IUPAC name is (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• PubChem CID: 140916783
• Molecular Formula: C26H36FN7O3S
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.26
• IUPAC Name: (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• SMILES: CC(C)c1cnn2c(NC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(NCC3CCNC[C@@H]3O)nc12
• InChI: InChI=1S/C26H36FN7O3S/c1-17(2)22-15-30-34-25(13-24(32-26(22)34)29-14-18-7-10-28-16-23(18)35)31-20-8-11-33(12-9-20)38(36,37)21-5-3-19(27)4-6-21/h3-6,13,15,17-18,20,23,28,31,35H,7-12,14,16H2,1-2H3,(H,29,32)/t18?,23-/m0/s1
• InChIKey: IPJAVMXDSZHCFG-IMMUGOHXSA-N
• XLogP: 2.64
• TPSA: 123.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 140916783) is (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

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

The canonical SMILES for (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(NCC3CCNC[C@@H]3O)nc12.

What is the InChIKey of (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?

The InChIKey is IPJAVMXDSZHCFG-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H36FN7O3S/c1-17(2)22-15-30-34-25(13-24(32-26(22)34)29-14-18-7-10-28-16-23(18)35)31-20-8-11-33(12-9-20)38(36,37)21-5-3-19(27)4-6-21/h3-6,13,15,17-18,20,23,28,31,35H,7-12,14,16H2,1-2H3,(H,29,32)/t18?,23-/m0/s1.

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

(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 545.69 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 140916783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).