2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane

C37H41F2N5O2 — CID 165410890

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane (PubChem CID 165410890) has the molecular formula C37H41F2N5O2 and a molecular weight of 625.76 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane
• PubChem CID: 165410890
• Molecular Formula: C37H41F2N5O2
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.32
• IUPAC Name: 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane
• SMILES: C/C(=C/Cc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC1(O)CCC1.CCC
• InChI: InChI=1S/C34H33F2N5O2.C3H8/c1-20(17-34(43)10-3-11-34)4-5-21-12-27-28(29(36)13-21)18-41(33(27)42)31-15-23(14-30(38-31)22-6-7-22)25-9-8-24(35)16-26(25)32-39-37-19-40(32)2;1-3-2/h4,8-9,12-16,19,22,43H,3,5-7,10-11,17-18H2,1-2H3;3H2,1-2H3/b20-4-
• InChIKey: QSORQYLVZZGVES-QUAMKWOBSA-N
• XLogP: 8.07
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane?

The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane (CID 165410890) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane.

What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane?

The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane is C/C(=C/Cc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(F)cc3-c3nncn3C)cc(C3CC3)n1)C2)CC1(O)CCC1.CCC.

What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane?

The InChIKey is QSORQYLVZZGVES-QUAMKWOBSA-N. The full InChI is InChI=1S/C34H33F2N5O2.C3H8/c1-20(17-34(43)10-3-11-34)4-5-21-12-27-28(29(36)13-21)18-41(33(27)42)31-15-23(14-30(38-31)22-6-7-22)25-9-8-24(35)16-26(25)32-39-37-19-40(32)2;1-3-2/h4,8-9,12-16,19,22,43H,3,5-7,10-11,17-18H2,1-2H3;3H2,1-2H3/b20-4-;.

What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane?

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane has a molecular weight of 625.76 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-[(Z)-4-(1-hydroxycyclobutyl)-3-methylbut-2-enyl]-3H-isoindol-1-one;propane is sourced from PubChem (CID 165410890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).