4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H37F6N9O8 — CID 155555518

About 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155555518) has the molecular formula C30H37F6N9O8 and a molecular weight of 765.67 g/mol. Its IUPAC name is 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155555518
• Molecular Formula: C30H37F6N9O8
• Molecular Weight: 765.67 g/mol
• Exact Mass: 765.27
• IUPAC Name: 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C/C(N)=N\c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35N9O4.2C2HF3O2/c1-17(27)29-18-11-22(33(3)14-18)25(37)31-20-13-23(34(4)16-20)26(38)30-19-12-21(32(2)15-19)24(36)28-5-6-35-7-9-39-10-8-35;2*3-2(4,5)1(6)7/h11-16H,5-10H2,1-4H3,(H2,27,29)(H,28,36)(H,30,38)(H,31,37);2*(H,6,7)
• InChIKey: YHZMNSISXCMHBC-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 227.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.67
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155555518) is 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is C/C(N)=N\c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YHZMNSISXCMHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O4.2C2HF3O2/c1-17(27)29-18-11-22(33(3)14-18)25(37)31-20-13-23(34(4)16-20)26(38)30-19-12-21(32(2)15-19)24(36)28-5-6-35-7-9-39-10-8-35;2*3-2(4,5)1(6)7/h11-16H,5-10H2,1-4H3,(H2,27,29)(H,28,36)(H,30,38)(H,31,37);2*(H,6,7).

What are the key properties of 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 765.67 g/mol, XLogP of 2.54, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155555518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).