[1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

C55H67N21O2S — CID 158364306

About [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile

[1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (PubChem CID 158364306) has the molecular formula C55H67N21O2S and a molecular weight of 1086.35 g/mol. Its IUPAC name is [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 158364306
• Molecular Formula: C55H67N21O2S
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.55
• IUPAC Name: [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
• SMILES: CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(Cc6cn(C7CCN(C8COC8)CC7)nn6)c5)nc34)C2)c1.CSc1ccc(C2(CO)CCN(c3cccn4nc(Cc5cnn(CCN)c5)nc34)CC2)cc1
• InChI: InChI=1S/C30H36N14O.C25H31N7OS/c1-2-22-12-33-44(14-22)30(7-8-31)20-40(21-30)27-4-3-9-42-28(27)35-29(37-42)34-23-13-32-41(15-23)16-24-17-43(38-36-24)25-5-10-39(11-6-25)26-18-45-19-26;1-34-21-6-4-20(5-7-21)25(18-33)8-12-30(13-9-25)22-3-2-11-32-24(22)28-23(29-32)15-19-16-27-31(17-19)14-10-26/h3-4,9,12-15,17,25-26H,2,5-7,10-11,16,18-21H2,1H3,(H,34,37);2-7,11,16-17,33H,8-10,12-15,18,26H2,1H3
• InChIKey: GTVMKCSOBAZTNA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 245.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile (CID 158364306) is [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(Cc6cn(C7CCN(C8COC8)CC7)nn6)c5)nc34)C2)c1.CSc1ccc(C2(CO)CCN(c3cccn4nc(Cc5cnn(CCN)c5)nc34)CC2)cc1.

What is the InChIKey of [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?

The InChIKey is GTVMKCSOBAZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N14O.C25H31N7OS/c1-2-22-12-33-44(14-22)30(7-8-31)20-40(21-30)27-4-3-9-42-28(27)35-29(37-42)34-23-13-32-41(15-23)16-24-17-43(38-36-24)25-5-10-39(11-6-25)26-18-45-19-26;1-34-21-6-4-20(5-7-21)25(18-33)8-12-30(13-9-25)22-3-2-11-32-24(22)28-23(29-32)15-19-16-27-31(17-19)14-10-26/h3-4,9,12-15,17,25-26H,2,5-7,10-11,16,18-21H2,1H3,(H,34,37);2-7,11,16-17,33H,8-10,12-15,18,26H2,1H3.

What are the key properties of [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile?

[1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1086.35 g/mol, XLogP of 4.96, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158364306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).