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

C28H30ClF2N5O — CID 175476251

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

2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one (PubChem CID 175476251) has the molecular formula C28H30ClF2N5O and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one
• PubChem CID: 175476251
• Molecular Formula: C28H30ClF2N5O
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cc(Cl)ccc2N2Cc3ccc(CNC4(C)CCC4)cc3C2=O)CC(F)(F)C1
• InChI: InChI=1S/C28H30ClF2N5O/c1-26(8-3-9-26)32-13-18-4-5-19-14-36(25(37)21(19)10-18)23-7-6-20(29)11-22(23)27(15-28(30,31)16-27)12-24-34-33-17-35(24)2/h4-7,10-11,17,32H,3,8-9,12-16H2,1-2H3
• InChIKey: YLLSBEHYMWXECC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one (CID 175476251) is 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one.

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

The canonical SMILES for 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(Cl)ccc2N2Cc3ccc(CNC4(C)CCC4)cc3C2=O)CC(F)(F)C1.

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

The InChIKey is YLLSBEHYMWXECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O/c1-26(8-3-9-26)32-13-18-4-5-19-14-36(25(37)21(19)10-18)23-7-6-20(29)11-22(23)27(15-28(30,31)16-27)12-24-34-33-17-35(24)2/h4-7,10-11,17,32H,3,8-9,12-16H2,1-2H3.

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

2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one has a molecular weight of 526.03 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 175476251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).