2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate

C40H45F3N8O4 — CID 139379283

About 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate

2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate (PubChem CID 139379283) has the molecular formula C40H45F3N8O4 and a molecular weight of 758.85 g/mol. Its IUPAC name is 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate
• PubChem CID: 139379283
• Molecular Formula: C40H45F3N8O4
• Molecular Weight: 758.85 g/mol
• Exact Mass: 758.35
• IUPAC Name: 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate
• SMILES: CCCC(C)(C)OC(=O)NCCCCCCn1ncc2c(-c3cc(-c4ccc(NC(=O)N5Cc6ccncc6C5)cc4)nn(CC(F)(F)F)c3=O)cccc21
• InChI: InChI=1S/C40H45F3N8O4/c1-4-17-39(2,3)55-38(54)45-18-7-5-6-8-20-50-35-11-9-10-31(33(35)23-46-50)32-21-34(48-51(36(32)52)26-40(41,42)43)27-12-14-30(15-13-27)47-37(53)49-24-28-16-19-44-22-29(28)25-49/h9-16,19,21-23H,4-8,17-18,20,24-26H2,1-3H3,(H,45,54)(H,47,53)
• InChIKey: MZIWQIZTKAMOCP-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.85
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate?

The IUPAC name of 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate (CID 139379283) is 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate.

What is the SMILES notation for 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate?

The canonical SMILES for 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate is CCCC(C)(C)OC(=O)NCCCCCCn1ncc2c(-c3cc(-c4ccc(NC(=O)N5Cc6ccncc6C5)cc4)nn(CC(F)(F)F)c3=O)cccc21.

What is the InChIKey of 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate?

The InChIKey is MZIWQIZTKAMOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N8O4/c1-4-17-39(2,3)55-38(54)45-18-7-5-6-8-20-50-35-11-9-10-31(33(35)23-46-50)32-21-34(48-51(36(32)52)26-40(41,42)43)27-12-14-30(15-13-27)47-37(53)49-24-28-16-19-44-22-29(28)25-49/h9-16,19,21-23H,4-8,17-18,20,24-26H2,1-3H3,(H,45,54)(H,47,53).

What are the key properties of 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate?

2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate has a molecular weight of 758.85 g/mol, XLogP of 8.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-2-yl N-[6-[4-[6-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3-oxo-2-(2,2,2-trifluoroethyl)pyridazin-4-yl]indazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 139379283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).