(2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide

C45H64IN9O2 — CID 161338265

About (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide

(2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide (PubChem CID 161338265) has the molecular formula C45H64IN9O2 and a molecular weight of 889.97 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide.

Molecular Properties

• Compound Name: (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide
• PubChem CID: 161338265
• Molecular Formula: C45H64IN9O2
• Molecular Weight: 889.97 g/mol
• Exact Mass: 889.42
• IUPAC Name: (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide
• SMILES: C.C#C[C@H]1CC[C@@H](C#N)N1C(=O)CC.C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C)ccn2)CC1.Cc1ccnc(C2CCC(C)(N)CC2)c1.I
• InChI: InChI=1S/C21H27N5O.C13H20N2.C10H12N2O.CH4.HI/c1-4-17-5-6-18(14-22)26(17)20(27)15-24-21(3)8-11-25(12-9-21)19-13-16(2)7-10-23-19;1-10-5-8-15-12(9-10)11-3-6-13(2,14)7-4-11;1-3-8-5-6-9(7-11)12(8)10(13)4-2;;/h1,7,10,13,17-18,24H,5-6,8-9,11-12,15H2,2-3H3;5,8-9,11H,3-4,6-7,14H2,1-2H3;1,8-9H,4-6H2,2H3;1H4;1H/t17-,18-;;8-,9-;;/m0.0../s1
• InChIKey: XNDRNRAFFMTBLU-WYCGSCGMSA-N
• XLogP: 6.79
• TPSA: 155.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide?

The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide (CID 161338265) is (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide.

What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide?

The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide is C.C#C[C@H]1CC[C@@H](C#N)N1C(=O)CC.C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C)ccn2)CC1.Cc1ccnc(C2CCC(C)(N)CC2)c1.I.

What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide?

The InChIKey is XNDRNRAFFMTBLU-WYCGSCGMSA-N. The full InChI is InChI=1S/C21H27N5O.C13H20N2.C10H12N2O.CH4.HI/c1-4-17-5-6-18(14-22)26(17)20(27)15-24-21(3)8-11-25(12-9-21)19-13-16(2)7-10-23-19;1-10-5-8-15-12(9-10)11-3-6-13(2,14)7-4-11;1-3-8-5-6-9(7-11)12(8)10(13)4-2;;/h1,7,10,13,17-18,24H,5-6,8-9,11-12,15H2,2-3H3;5,8-9,11H,3-4,6-7,14H2,1-2H3;1,8-9H,4-6H2,2H3;1H4;1H/t17-,18-;;8-,9-;;/m0.0../s1.

What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide?

(2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide has a molecular weight of 889.97 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-ethynyl-1-[2-[[4-methyl-1-(4-methyl-2-pyridinyl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S,5R)-5-ethynyl-1-propanoylpyrrolidine-2-carbonitrile;methane;1-methyl-4-(4-methyl-2-pyridinyl)cyclohexan-1-amine;hydroiodide is sourced from PubChem (CID 161338265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).