2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione

C37H27F2N5O3 — CID 58216610

About 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione

2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58216610) has the molecular formula C37H27F2N5O3 and a molecular weight of 627.65 g/mol. Its IUPAC name is 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione
• PubChem CID: 58216610
• Molecular Formula: C37H27F2N5O3
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.21
• IUPAC Name: 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
• InChI: InChI=1S/C37H27F2N5O3/c38-32(39)33-42-41-30-17-16-28-29(43(30)33)18-27(21-6-2-1-3-7-21)31(40-28)22-10-12-23(13-11-22)36(19-37(47,20-36)24-14-15-24)44-34(45)25-8-4-5-9-26(25)35(44)46/h1-13,16-18,24,32,47H,14-15,19-20H2
• InChIKey: YSGWYSNQMZHLMS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58216610) is 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.

What is the InChIKey of 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?

The InChIKey is YSGWYSNQMZHLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F2N5O3/c38-32(39)33-42-41-30-17-16-28-29(43(30)33)18-27(21-6-2-1-3-7-21)31(40-28)22-10-12-23(13-11-22)36(19-37(47,20-36)24-14-15-24)44-34(45)25-8-4-5-9-26(25)35(44)46/h1-13,16-18,24,32,47H,14-15,19-20H2.

What are the key properties of 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione?

2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 627.65 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopropyl-1-[4-[1-(difluoromethyl)-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-7-yl]phenyl]-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58216610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).