1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol

C27H33F3N8O4S — CID 166713310

About 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol

1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol (PubChem CID 166713310) has the molecular formula C27H33F3N8O4S and a molecular weight of 622.67 g/mol. Its IUPAC name is 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol
• PubChem CID: 166713310
• Molecular Formula: C27H33F3N8O4S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.23
• IUPAC Name: 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol
• SMILES: CC(O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(C4CCS(=O)(=O)CC4)c3)n1)C2
• InChI: InChI=1S/C27H33F3N8O4S/c1-18(39)36-8-5-26(6-9-36)16-37(17-26)24-13-23(33-22-12-21(2-7-31-22)42-27(28,29)30)34-25(35-24)19-14-32-38(15-19)20-3-10-43(40,41)11-4-20/h2,7,12-15,18,20,39H,3-6,8-11,16-17H2,1H3,(H,31,33,34,35)
• InChIKey: WNYYKUNDMXSHLS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol?

The IUPAC name of 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol (CID 166713310) is 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol.

What is the SMILES notation for 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol?

The canonical SMILES for 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol is CC(O)N1CCC2(CC1)CN(c1cc(Nc3cc(OC(F)(F)F)ccn3)nc(-c3cnn(C4CCS(=O)(=O)CC4)c3)n1)C2.

What is the InChIKey of 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol?

The InChIKey is WNYYKUNDMXSHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O4S/c1-18(39)36-8-5-26(6-9-36)16-37(17-26)24-13-23(33-22-12-21(2-7-31-22)42-27(28,29)30)34-25(35-24)19-14-32-38(15-19)20-3-10-43(40,41)11-4-20/h2,7,12-15,18,20,39H,3-6,8-11,16-17H2,1H3,(H,31,33,34,35).

What are the key properties of 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol?

1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol has a molecular weight of 622.67 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanol is sourced from PubChem (CID 166713310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).