[5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate

C27H28ClF3N8O4 — CID 87534237

About [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate

[5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87534237) has the molecular formula C27H28ClF3N8O4 and a molecular weight of 621.02 g/mol. Its IUPAC name is [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87534237
• Molecular Formula: C27H28ClF3N8O4
• Molecular Weight: 621.02 g/mol
• Exact Mass: 620.19
• IUPAC Name: [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate
• SMILES: CN1CCN(c2ccc(C(=O)Nc3nn(OC(=O)C(F)(F)F)c4c3CN(C(=O)Nc3cccnc3Cl)C4(C)C)cc2)CC1
• InChI: InChI=1S/C27H28ClF3N8O4/c1-26(2)20-18(15-38(26)25(42)33-19-5-4-10-32-21(19)28)22(35-39(20)43-24(41)27(29,30)31)34-23(40)16-6-8-17(9-7-16)37-13-11-36(3)12-14-37/h4-10H,11-15H2,1-3H3,(H,33,42)(H,34,35,40)
• InChIKey: YYABXOPJGVQYLA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate (CID 87534237) is [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate is CN1CCN(c2ccc(C(=O)Nc3nn(OC(=O)C(F)(F)F)c4c3CN(C(=O)Nc3cccnc3Cl)C4(C)C)cc2)CC1.

What is the InChIKey of [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is YYABXOPJGVQYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O4/c1-26(2)20-18(15-38(26)25(42)33-19-5-4-10-32-21(19)28)22(35-39(20)43-24(41)27(29,30)31)34-23(40)16-6-8-17(9-7-16)37-13-11-36(3)12-14-37/h4-10H,11-15H2,1-3H3,(H,33,42)(H,34,35,40).

What are the key properties of [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate?

[5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 621.02 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-chloro-3-pyridinyl)carbamoyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87534237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).