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

C46H48F4LiN15O5 — CID 158857024

About lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 158857024) has the molecular formula C46H48F4LiN15O5 and a molecular weight of 973.92 g/mol. Its IUPAC name is lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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: 158857024
• Molecular Formula: C46H48F4LiN15O5
• Molecular Weight: 973.92 g/mol
• Exact Mass: 973.41
• IUPAC Name: lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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: COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1.Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+]
• InChI: InChI=1S/C32H35F2N9O3.C14H14F2N6O2.Li/c1-17-9-23-22(29(37-17)35-11-19-5-6-21(45-3)10-28(19)46-4)7-8-26(23)39-30(44)27-16-43(41-40-27)13-20-12-36-31(38-18(20)2)42-14-24-25(15-42)32(24,33)34;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;/h5-6,9-10,12,16,24-26H,7-8,11,13-15H2,1-4H3,(H,35,37)(H,39,44);2,6,9-10H,3-5H2,1H3,(H,23,24);/q;;+1/p-1/t24?,25?,26-;;/m1../s1
• InChIKey: FBLOOGKOKPSPBM-HDQZLWRKSA-M
• XLogP: 0.37
• TPSA: 232.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.92
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 158857024) is lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1.Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+].

What is the InChIKey of lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 FBLOOGKOKPSPBM-HDQZLWRKSA-M. The full InChI is InChI=1S/C32H35F2N9O3.C14H14F2N6O2.Li/c1-17-9-23-22(29(37-17)35-11-19-5-6-21(45-3)10-28(19)46-4)7-8-26(23)39-30(44)27-16-43(41-40-27)13-20-12-36-31(38-18(20)2)42-14-24-25(15-42)32(24,33)34;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;/h5-6,9-10,12,16,24-26H,7-8,11,13-15H2,1-4H3,(H,35,37)(H,39,44);2,6,9-10H,3-5H2,1H3,(H,23,24);/q;;+1/p-1/t24?,25?,26-;;/m1../s1.

What are the key properties of lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 973.92 g/mol, XLogP of 0.37, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]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 158857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).