2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one

C31H30F2N6O2 — CID 165410866

About 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one

2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (PubChem CID 165410866) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
• PubChem CID: 165410866
• Molecular Formula: C31H30F2N6O2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
• SMILES: Cn1cnnc1-c1cc(F)cc(F)c1-c1cc(C2CC2)nc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)c1
• InChI: InChI=1S/C31H30F2N6O2/c1-38-17-35-37-29(38)24-12-22(32)13-25(33)28(24)21-10-26(19-5-6-19)36-27(11-21)39-15-20-4-3-18(9-23(20)30(39)40)14-34-16-31(41)7-2-8-31/h3-4,9-13,17,19,34,41H,2,5-8,14-16H2,1H3
• InChIKey: ONIRLPCCUGKMLV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one (CID 165410866) is 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)cc(F)c1-c1cc(C2CC2)nc(N2Cc3ccc(CNCC4(O)CCC4)cc3C2=O)c1.

What is the InChIKey of 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

The InChIKey is ONIRLPCCUGKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-38-17-35-37-29(38)24-12-22(32)13-25(33)28(24)21-10-26(19-5-6-19)36-27(11-21)39-15-20-4-3-18(9-23(20)30(39)40)14-34-16-31(41)7-2-8-31/h3-4,9-13,17,19,34,41H,2,5-8,14-16H2,1H3.

What are the key properties of 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one?

2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one has a molecular weight of 556.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 165410866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).