lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

C36H36F4LiN15O3 — CID 157305376

About lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (PubChem CID 157305376) has the molecular formula C36H36F4LiN15O3 and a molecular weight of 809.72 g/mol. Its IUPAC name is lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
• PubChem CID: 157305376
• Molecular Formula: C36H36F4LiN15O3
• Molecular Weight: 809.72 g/mol
• Exact Mass: 809.32
• IUPAC Name: lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
• SMILES: Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)nn1.Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+]
• InChI: InChI=1S/C22H23F2N9O.C14H14F2N6O2.Li/c1-11-12(6-27-21(28-11)32-8-15-16(9-32)22(15,23)24)7-33-10-18(30-31-33)20(34)29-17-3-2-14-13(17)4-5-26-19(14)25;1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16;/h4-6,10,15-17H,2-3,7-9H2,1H3,(H2,25,26)(H,29,34);2,6,9-10H,3-5H2,1H3,(H,23,24);/q;;+1/p-1/t15?,16?,17-;;/m1../s1
• InChIKey: WUJZEVMNILMUEW-DJKPDUFESA-M
• XLogP: -1.99
• TPSA: 227.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.72
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?

The IUPAC name of lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (CID 157305376) is lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.

What is the SMILES notation for lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?

The canonical SMILES for lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)N[C@@H]2CCc3c2ccnc3N)nn1.Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+].

What is the InChIKey of lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?

The InChIKey is WUJZEVMNILMUEW-DJKPDUFESA-M. The full InChI is InChI=1S/C22H23F2N9O.C14H14F2N6O2.Li/c1-11-12(6-27-21(28-11)32-8-15-16(9-32)22(15,23)24)7-33-10-18(30-31-33)20(34)29-17-3-2-14-13(17)4-5-26-19(14)25;1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16;/h4-6,10,15-17H,2-3,7-9H2,1H3,(H2,25,26)(H,29,34);2,6,9-10H,3-5H2,1H3,(H,23,24);/q;;+1/p-1/t15?,16?,17-;;/m1../s1.

What are the key properties of lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?

lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 809.72 g/mol, XLogP of -1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;N-[(5R)-1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]-1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxamide;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 157305376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).