7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide

C33H35N7O2 — CID 175953639

About 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide

7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide (PubChem CID 175953639) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide
• PubChem CID: 175953639
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide
• SMILES: Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNCc4ccccc4)c4c(n3)C(C)(C)CO4)c2)CC(CC#N)C1
• InChI: InChI=1S/C33H35N7O2/c1-32(2)20-42-28-24(19-35-18-22-8-5-4-6-9-22)14-27(38-29(28)32)30(41)37-26-11-7-10-25(15-26)33(16-23(17-33)12-13-34)31-39-36-21-40(31)3/h4-11,14-15,21,23,35H,12,16-20H2,1-3H3,(H,37,41)
• InChIKey: ZUZXSSMLKCXEPC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide (CID 175953639) is 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide.

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

The canonical SMILES for 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide is Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNCc4ccccc4)c4c(n3)C(C)(C)CO4)c2)CC(CC#N)C1.

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

The InChIKey is ZUZXSSMLKCXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-32(2)20-42-28-24(19-35-18-22-8-5-4-6-9-22)14-27(38-29(28)32)30(41)37-26-11-7-10-25(15-26)33(16-23(17-33)12-13-34)31-39-36-21-40(31)3/h4-11,14-15,21,23,35H,12,16-20H2,1-3H3,(H,37,41).

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

7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(benzylamino)methyl]-N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3,3-dimethyl-2H-furo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 175953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).