N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C49H60F6N16O6 — CID 123227191

About N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 123227191) has the molecular formula C49H60F6N16O6 and a molecular weight of 1083.11 g/mol. Its IUPAC name is N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 123227191
• Molecular Formula: C49H60F6N16O6
• Molecular Weight: 1083.11 g/mol
• Exact Mass: 1082.48
• IUPAC Name: N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: [H]/N=C(/C(/C=N/C)NC(=O)c1nc(-c2ccnc(NCC(F)(F)F)c2)oc1CNCC1CN(c2nn(C)cc2NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)C(=O)C1(C)C)N1CC(CN(CC)CC)C(C)(C)C1=O
• InChI: InChI=1S/C49H60F6N16O6/c1-9-69(10-2)20-30-22-70(44(74)47(30,5)6)38(56)31(18-57-7)63-41(73)37-34(77-43(66-37)28-12-14-60-36(16-28)62-26-49(53,54)55)19-58-17-29-21-71(45(75)46(29,3)4)39-32(23-68(8)67-39)64-40(72)33-24-76-42(65-33)27-11-13-59-35(15-27)61-25-48(50,51)52/h11-16,18,23-24,29-31,56,58H,9-10,17,19-22,25-26H2,1-8H3,(H,59,61)(H,60,62)(H,63,73)(H,64,72)/b56-38-,57-18+
• InChIKey: MFSBNAQAZNQQKV-XYYMJKRYSA-N
• XLogP: 6.10
• TPSA: 270.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.11
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 123227191) is N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is [H]/N=C(/C(/C=N/C)NC(=O)c1nc(-c2ccnc(NCC(F)(F)F)c2)oc1CNCC1CN(c2nn(C)cc2NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)C(=O)C1(C)C)N1CC(CN(CC)CC)C(C)(C)C1=O.

What is the InChIKey of N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is MFSBNAQAZNQQKV-XYYMJKRYSA-N. The full InChI is InChI=1S/C49H60F6N16O6/c1-9-69(10-2)20-30-22-70(44(74)47(30,5)6)38(56)31(18-57-7)63-41(73)37-34(77-43(66-37)28-12-14-60-36(16-28)62-26-49(53,54)55)19-58-17-29-21-71(45(75)46(29,3)4)39-32(23-68(8)67-39)64-40(72)33-24-76-42(65-33)27-11-13-59-35(15-27)61-25-48(50,51)52/h11-16,18,23-24,29-31,56,58H,9-10,17,19-22,25-26H2,1-8H3,(H,59,61)(H,60,62)(H,63,73)(H,64,72)/b56-38-,57-18+.

What are the key properties of N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 1083.11 g/mol, XLogP of 6.10, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(diethylaminomethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]-1-imino-3-methyliminopropan-2-yl]-5-[[[4,4-dimethyl-1-[1-methyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methylamino]methyl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 123227191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).