2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile

C32H36F3N8O2+ — CID 156628641

About 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile (PubChem CID 156628641) has the molecular formula C32H36F3N8O2+ and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile
• PubChem CID: 156628641
• Molecular Formula: C32H36F3N8O2+
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.29
• IUPAC Name: 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile
• SMILES: N#CCC1([n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)CC(C2CCC(Oc3cc(CN4CC[C@@H](O)C4)cc(C(F)(F)F)n3)CC2)C1
• InChI: InChI=1S/C32H35F3N8O2/c33-32(34,35)27-11-20(16-42-10-6-24(44)18-42)12-28(41-27)45-25-3-1-21(2-4-25)22-13-31(14-22,7-8-36)43-17-23(15-40-43)29-26-5-9-37-30(26)39-19-38-29/h5,9,11-12,15,17,19,21-22,24-25,44H,1-4,6-7,10,13-14,16,18H2,(H,37,38,39)/p+1/t21?,22?,24-,25?,31?/m1/s1
• InChIKey: CSIQDMVZMMIRPH-QJJWBNDRSA-O
• XLogP: 4.88
• TPSA: 130.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile (CID 156628641) is 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile is N#CCC1([n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)CC(C2CCC(Oc3cc(CN4CC[C@@H](O)C4)cc(C(F)(F)F)n3)CC2)C1.

What is the InChIKey of 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile?

The InChIKey is CSIQDMVZMMIRPH-QJJWBNDRSA-O. The full InChI is InChI=1S/C32H35F3N8O2/c33-32(34,35)27-11-20(16-42-10-6-24(44)18-42)12-28(41-27)45-25-3-1-21(2-4-25)22-13-31(14-22,7-8-36)43-17-23(15-40-43)29-26-5-9-37-30(26)39-19-38-29/h5,9,11-12,15,17,19,21-22,24-25,44H,1-4,6-7,10,13-14,16,18H2,(H,37,38,39)/p+1/t21?,22?,24-,25?,31?/m1/s1.

What are the key properties of 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile?

2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile has a molecular weight of 621.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 156628641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).