2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

C27H29F3N8O — CID 138715250

About 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 138715250) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
• PubChem CID: 138715250
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
• SMILES: CCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H29F3N8O/c1-4-32-23-12-21-20(14-34-23)24(17-13-35-37(15-17)26(2,3)16-31)36-38(21)18-7-9-19(10-8-18)39-22-6-5-11-33-25(22)27(28,29)30/h5-6,11-15,18-19H,4,7-10H2,1-3H3,(H,32,34)
• InChIKey: JHJFHOADRMWGHV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (CID 138715250) is 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is CCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

The InChIKey is JHJFHOADRMWGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-4-32-23-12-21-20(14-34-23)24(17-13-35-37(15-17)26(2,3)16-31)36-38(21)18-7-9-19(10-8-18)39-22-6-5-11-33-25(22)27(28,29)30/h5-6,11-15,18-19H,4,7-10H2,1-3H3,(H,32,34).

What are the key properties of 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?

2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 538.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(ethylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138715250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).