7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide

C26H27N7O2 — CID 176754425

About 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide

7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide (PubChem CID 176754425) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide
• PubChem CID: 176754425
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide
• SMILES: [C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(C=O)c4c(n3)C(C)(C)CN4)c2)C1
• InChI: InChI=1S/C26H27N7O2/c1-25(2)14-28-22-16(13-34)8-20(31-23(22)25)24(35)30-18-7-5-6-17(9-18)26(10-19(11-26)27-3)12-21-32-29-15-33(21)4/h5-9,13,15,19,28H,10-12,14H2,1-2,4H3,(H,30,35)
• InChIKey: ZWZXIJGGWLTXNH-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide?

The IUPAC name of 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide (CID 176754425) is 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide.

What is the SMILES notation for 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide?

The canonical SMILES for 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide is [C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(NC(=O)c3cc(C=O)c4c(n3)C(C)(C)CN4)c2)C1.

What is the InChIKey of 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide?

The InChIKey is ZWZXIJGGWLTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-25(2)14-28-22-16(13-34)8-20(31-23(22)25)24(35)30-18-7-5-6-17(9-18)26(10-19(11-26)27-3)12-21-32-29-15-33(21)4/h5-9,13,15,19,28H,10-12,14H2,1-2,4H3,(H,30,35).

What are the key properties of 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide?

7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 176754425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).