aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide

C78H87F9N30O5 — CID 157410715

About aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide

aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide (PubChem CID 157410715) has the molecular formula C78H87F9N30O5 and a molecular weight of 1695.74 g/mol. Its IUPAC name is aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide.

Molecular Properties

• Compound Name: aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide
• PubChem CID: 157410715
• Molecular Formula: C78H87F9N30O5
• Molecular Weight: 1695.74 g/mol
• Exact Mass: 1694.73
• IUPAC Name: aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide
• SMILES: C.C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(NC=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1.C[C@@H]1CNCCN1c1ccc(C(F)(F)F)cn1.NNC(N)=O.[C-]#[N+]c1ccc(-c2[nH]ncc2C=O)[nH]1.[C-]#[N+]c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1.[C-]#[N+]c1ccc(/C(C)=N/CC(N)=O)[nH]1.[C-]#[N+]c1ccc(C(C)=O)[nH]1
• InChI: InChI=1S/C20H22F3N7O.C20H20F3N7.C11H14F3N3.C9H6N4O.C9H10N4O.C7H6N2O.CH5N3O.CH4/c1-13-10-29(6-7-30(13)18-5-2-15(9-24-18)20(21,22)23)11-14-8-26-28-19(14)16-3-4-17(27-16)25-12-31;1-13-11-29(7-8-30(13)18-6-3-15(10-25-18)20(21,22)23)12-14-9-26-28-19(14)16-4-5-17(24-2)27-16;1-8-6-15-4-5-17(8)10-3-2-9(7-16-10)11(12,13)14;1-10-8-3-2-7(12-8)9-6(5-14)4-11-13-9;1-6(12-5-8(10)14)7-3-4-9(11-2)13-7;1-5(10)6-3-4-7(8-2)9-6;2-1(5)4-3;/h2-5,8-9,12-13,27H,6-7,10-11H2,1H3,(H,25,31)(H,26,28);3-6,9-10,13,27H,7-8,11-12H2,1H3,(H,26,28);2-3,7-8,15H,4-6H2,1H3;2-5,12H,(H,11,13);3-4,13H,5H2,1H3,(H2,10,14);3-4,9H,1H3;3H2,(H3,2,4,5);1H4/b;;;;12-6+;;;/t2*13-;8-;;;;;/m111...../s1
• InChIKey: BOGHTUMHXKTVLP-QZDJPONCSA-N
• XLogP: 12.64
• TPSA: 449.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.74
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide?

The IUPAC name of aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide (CID 157410715) is aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide.

What is the SMILES notation for aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide?

The canonical SMILES for aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide is C.C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(NC=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1.C[C@@H]1CNCCN1c1ccc(C(F)(F)F)cn1.NNC(N)=O.[C-]#[N+]c1ccc(-c2[nH]ncc2C=O)[nH]1.[C-]#[N+]c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1.[C-]#[N+]c1ccc(/C(C)=N/CC(N)=O)[nH]1.[C-]#[N+]c1ccc(C(C)=O)[nH]1.

What is the InChIKey of aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide?

The InChIKey is BOGHTUMHXKTVLP-QZDJPONCSA-N. The full InChI is InChI=1S/C20H22F3N7O.C20H20F3N7.C11H14F3N3.C9H6N4O.C9H10N4O.C7H6N2O.CH5N3O.CH4/c1-13-10-29(6-7-30(13)18-5-2-15(9-24-18)20(21,22)23)11-14-8-26-28-19(14)16-3-4-17(27-16)25-12-31;1-13-11-29(7-8-30(13)18-6-3-15(10-25-18)20(21,22)23)12-14-9-26-28-19(14)16-4-5-17(24-2)27-16;1-8-6-15-4-5-17(8)10-3-2-9(7-16-10)11(12,13)14;1-10-8-3-2-7(12-8)9-6(5-14)4-11-13-9;1-6(12-5-8(10)14)7-3-4-9(11-2)13-7;1-5(10)6-3-4-7(8-2)9-6;2-1(5)4-3;/h2-5,8-9,12-13,27H,6-7,10-11H2,1H3,(H,25,31)(H,26,28);3-6,9-10,13,27H,7-8,11-12H2,1H3,(H,26,28);2-3,7-8,15H,4-6H2,1H3;2-5,12H,(H,11,13);3-4,13H,5H2,1H3,(H2,10,14);3-4,9H,1H3;3H2,(H3,2,4,5);1H4/b;;;;12-6+;;;/t2*13-;8-;;;;;/m111...../s1.

What are the key properties of aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide?

aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide has a molecular weight of 1695.74 g/mol, XLogP of 12.64, 17 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for aminourea;1-(5-isocyano-1H-pyrrol-2-yl)ethanone;2-[1-(5-isocyano-1H-pyrrol-2-yl)ethylideneamino]acetamide;5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazole-4-carbaldehyde;(2R)-4-[[5-(5-isocyano-1H-pyrrol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;methane;(2R)-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;N-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]formamide is sourced from PubChem (CID 157410715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).