(2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol

C28H33F3N8O2 — CID 118574339

About (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol

(2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol (PubChem CID 118574339) has the molecular formula C28H33F3N8O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol
• PubChem CID: 118574339
• Molecular Formula: C28H33F3N8O2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol
• SMILES: C[C@H](O)CNCc1cc(OC2CCN(C3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C28H33F3N8O2/c1-17(40)12-32-13-18-8-24(28(29,30)31)37-25(9-18)41-22-3-6-38(7-4-22)20-10-21(11-20)39-15-19(14-36-39)26-23-2-5-33-27(23)35-16-34-26/h2,5,8-9,14-17,20-22,32,40H,3-4,6-7,10-13H2,1H3,(H,33,34,35)/t17-,20?,21?/m0/s1
• InChIKey: USKJEXSQIAJAMS-RPCJCACASA-N
• XLogP: 3.95
• TPSA: 117.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol?

The IUPAC name of (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol (CID 118574339) is (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol?

The canonical SMILES for (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol is C[C@H](O)CNCc1cc(OC2CCN(C3CC(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)c1.

What is the InChIKey of (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol?

The InChIKey is USKJEXSQIAJAMS-RPCJCACASA-N. The full InChI is InChI=1S/C28H33F3N8O2/c1-17(40)12-32-13-18-8-24(28(29,30)31)37-25(9-18)41-22-3-6-38(7-4-22)20-10-21(11-20)39-15-19(14-36-39)26-23-2-5-33-27(23)35-16-34-26/h2,5,8-9,14-17,20-22,32,40H,3-4,6-7,10-13H2,1H3,(H,33,34,35)/t17-,20?,21?/m0/s1.

What are the key properties of (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol?

(2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol has a molecular weight of 570.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[1-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperidin-4-yl]oxy-6-(trifluoromethyl)-4-pyridinyl]methylamino]propan-2-ol is sourced from PubChem (CID 118574339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).