N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

C33H41N7O — CID 176754368

About N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (PubChem CID 176754368) has the molecular formula C33H41N7O and a molecular weight of 551.74 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• PubChem CID: 176754368
• Molecular Formula: C33H41N7O
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.34
• IUPAC Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• SMILES: CC1CCCN(Cc2cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc3c2CCC3(C)C)C1
• InChI: InChI=1S/C33H41N7O/c1-22-7-6-14-40(19-22)20-24-15-28(37-29-27(24)10-12-32(29,2)3)30(41)36-26-9-5-8-25(16-26)33(17-23(18-33)11-13-34)31-38-35-21-39(31)4/h5,8-9,15-16,21-23H,6-7,10-12,14,17-20H2,1-4H3,(H,36,41)
• InChIKey: HBUXHBDBNAJYGF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (CID 176754368) is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is CC1CCCN(Cc2cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc3c2CCC3(C)C)C1.

What is the InChIKey of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The InChIKey is HBUXHBDBNAJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O/c1-22-7-6-14-40(19-22)20-24-15-28(37-29-27(24)10-12-32(29,2)3)30(41)36-26-9-5-8-25(16-26)33(17-23(18-33)11-13-34)31-38-35-21-39(31)4/h5,8-9,15-16,21-23H,6-7,10-12,14,17-20H2,1-4H3,(H,36,41).

What are the key properties of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide has a molecular weight of 551.74 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is sourced from PubChem (CID 176754368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).