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

C32H37F2N7O — CID 175953526

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

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (PubChem CID 175953526) has the molecular formula C32H37F2N7O and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cycloheptylamino)methyl]-7,7-difluoro-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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• PubChem CID: 175953526
• Molecular Formula: C32H37F2N7O
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• SMILES: Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNC4CCCCCC4)c4c(n3)C(F)(F)CC4)c2)CC(CC#N)C1
• InChI: InChI=1S/C32H37F2N7O/c1-41-20-37-40-30(41)31(17-21(18-31)12-14-35)23-7-6-10-25(16-23)38-29(42)27-15-22(19-36-24-8-4-2-3-5-9-24)26-11-13-32(33,34)28(26)39-27/h6-7,10,15-16,20-21,24,36H,2-5,8-9,11-13,17-19H2,1H3,(H,38,42)
• InChIKey: UEJIJIFXHWVIFK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (CID 175953526) is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cycloheptylamino)methyl]-7,7-difluoro-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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is Cn1cnnc1C1(c2cccc(NC(=O)c3cc(CNC4CCCCCC4)c4c(n3)C(F)(F)CC4)c2)CC(CC#N)C1.

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

The InChIKey is UEJIJIFXHWVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O/c1-41-20-37-40-30(41)31(17-21(18-31)12-14-35)23-7-6-10-25(16-23)38-29(42)27-15-22(19-36-24-8-4-2-3-5-9-24)26-11-13-32(33,34)28(26)39-27/h6-7,10,15-16,20-21,24,36H,2-5,8-9,11-13,17-19H2,1H3,(H,38,42).

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

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 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]-4-[(cycloheptylamino)methyl]-7,7-difluoro-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is sourced from PubChem (CID 175953526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).