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

C28H30F3N7O — CID 166529561

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

(3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529561) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• PubChem CID: 166529561
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
• SMILES: O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ncccc3C(F)(F)F)cc2)n2ncc(C3CC3)c2n1
• InChI: InChI=1S/C28H30F3N7O/c29-28(30,31)22-2-1-10-33-26(22)19-5-3-17(4-6-19)13-35-25-12-24(34-14-20-9-11-32-16-23(20)39)37-27-21(18-7-8-18)15-36-38(25)27/h1-6,10,12,15,18,20,23,32,35,39H,7-9,11,13-14,16H2,(H,34,37)/t20-,23+/m1/s1
• InChIKey: ACDXDMYMPLFVBN-OFNKIYASSA-N
• XLogP: 4.68
• TPSA: 99.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529561) is (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

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

The canonical SMILES for (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3ncccc3C(F)(F)F)cc2)n2ncc(C3CC3)c2n1.

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

The InChIKey is ACDXDMYMPLFVBN-OFNKIYASSA-N. The full InChI is InChI=1S/C28H30F3N7O/c29-28(30,31)22-2-1-10-33-26(22)19-5-3-17(4-6-19)13-35-25-12-24(34-14-20-9-11-32-16-23(20)39)37-27-21(18-7-8-18)15-36-38(25)27/h1-6,10,12,15,18,20,23,32,35,39H,7-9,11,13-14,16H2,(H,34,37)/t20-,23+/m1/s1.

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

(3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 537.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[[3-cyclopropyl-7-[[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).