4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine

C56H64F6N22O5 — CID 160721793

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine (PubChem CID 160721793) has the molecular formula C56H64F6N22O5 and a molecular weight of 1239.26 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 160721793
• Molecular Formula: C56H64F6N22O5
• Molecular Weight: 1239.26 g/mol
• Exact Mass: 1238.53
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@H](N)C(F)(F)F.C[C@H](NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F.[C-]#[N+]C(C#N)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
• InChI: InChI=1S/C27H31F3N10O3.C26H27N11O2.C3H6F3N/c1-16(27(28,29)30)35-23(41)22-36-24(38-25(37-22)43-14-26(13-31)5-6-26)40-7-3-17(4-8-40)12-42-20-9-18(10-33-21(20)32)19-11-39(2)15-34-19;1-30-19(10-27)23-33-24(35-25(34-23)39-15-26(14-28)5-6-26)37-7-3-17(4-8-37)13-38-21-9-18(11-31-22(21)29)20-12-36(2)16-32-20;1-2(7)3(4,5)6/h9-11,15-17H,3-8,12,14H2,1-2H3,(H2,32,33)(H,35,41);9,11-12,16-17,19H,3-8,13,15H2,2H3,(H2,29,31);2H,7H2,1H3/t16-;;2-/m0.0/s1
• InChIKey: RTEVLDBEDWPCOJ-UWUKUOMUSA-N
• XLogP: 6.52
• TPSA: 365.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.26
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine (CID 160721793) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine is C[C@H](N)C(F)(F)F.C[C@H](NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F.[C-]#[N+]C(C#N)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.

What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine?

The InChIKey is RTEVLDBEDWPCOJ-UWUKUOMUSA-N. The full InChI is InChI=1S/C27H31F3N10O3.C26H27N11O2.C3H6F3N/c1-16(27(28,29)30)35-23(41)22-36-24(38-25(37-22)43-14-26(13-31)5-6-26)40-7-3-17(4-8-40)12-42-20-9-18(10-33-21(20)32)19-11-39(2)15-34-19;1-30-19(10-27)23-33-24(35-25(34-23)39-15-26(14-28)5-6-26)37-7-3-17(4-8-37)13-38-21-9-18(11-31-22(21)29)20-12-36(2)16-32-20;1-2(7)3(4,5)6/h9-11,15-17H,3-8,12,14H2,1-2H3,(H2,32,33)(H,35,41);9,11-12,16-17,19H,3-8,13,15H2,2H3,(H2,29,31);2H,7H2,1H3/t16-;;2-/m0.0/s1.

What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine?

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine has a molecular weight of 1239.26 g/mol, XLogP of 6.52, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[cyano(isocyano)methyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(2S)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 160721793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).