4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid

C29H32ClF2N5O3 — CID 175776820

About 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid

4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid (PubChem CID 175776820) has the molecular formula C29H32ClF2N5O3 and a molecular weight of 572.06 g/mol. Its IUPAC name is 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid
• PubChem CID: 175776820
• Molecular Formula: C29H32ClF2N5O3
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.22
• IUPAC Name: 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(Cl)cc(CNC5(C)CCC5)cc4C3=O)c2)CC(F)(F)C1.O=CO
• InChI: InChI=1S/C28H30ClF2N5O.CH2O2/c1-26(7-4-8-26)32-13-18-9-21-22(23(29)10-18)14-36(25(21)37)20-6-3-5-19(11-20)27(15-28(30,31)16-27)12-24-34-33-17-35(24)2;2-1-3/h3,5-6,9-11,17,32H,4,7-8,12-16H2,1-2H3;1H,(H,2,3)
• InChIKey: RQTMIBBUAPDWAX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid?

The IUPAC name of 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid (CID 175776820) is 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid.

What is the SMILES notation for 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid?

The canonical SMILES for 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid is Cn1cnnc1CC1(c2cccc(N3Cc4c(Cl)cc(CNC5(C)CCC5)cc4C3=O)c2)CC(F)(F)C1.O=CO.

What is the InChIKey of 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid?

The InChIKey is RQTMIBBUAPDWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O.CH2O2/c1-26(7-4-8-26)32-13-18-9-21-22(23(29)10-18)14-36(25(21)37)20-6-3-5-19(11-20)27(15-28(30,31)16-27)12-24-34-33-17-35(24)2;2-1-3/h3,5-6,9-11,17,32H,4,7-8,12-16H2,1-2H3;1H,(H,2,3).

What are the key properties of 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid?

4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid has a molecular weight of 572.06 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one;formic acid is sourced from PubChem (CID 175776820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).