(3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene

C26H20F3N3O2 — CID 139541055

About (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene

(3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene (PubChem CID 139541055) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene.

Molecular Properties

• Compound Name: (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene
• PubChem CID: 139541055
• Molecular Formula: C26H20F3N3O2
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.15
• IUPAC Name: (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene
• SMILES: Fc1cc2nc3c(c-2ccc1-c1cnc(C2CC2)nc1)[C@@H](c1ccccc1OC(F)F)OCC3
• InChI: InChI=1S/C26H20F3N3O2/c27-19-11-21-17(8-7-16(19)15-12-30-25(31-13-15)14-5-6-14)23-20(32-21)9-10-33-24(23)18-3-1-2-4-22(18)34-26(28)29/h1-4,7-8,11-14,24,26H,5-6,9-10H2/t24-/m1/s1
• InChIKey: GSZGCVKTVUNFCC-XMMPIXPASA-N
• XLogP: 5.92
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene?

The IUPAC name of (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene (CID 139541055) is (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene.

What is the SMILES notation for (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene?

The canonical SMILES for (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene is Fc1cc2nc3c(c-2ccc1-c1cnc(C2CC2)nc1)[C@@H](c1ccccc1OC(F)F)OCC3.

What is the InChIKey of (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene?

The InChIKey is GSZGCVKTVUNFCC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20F3N3O2/c27-19-11-21-17(8-7-16(19)15-12-30-25(31-13-15)14-5-6-14)23-20(32-21)9-10-33-24(23)18-3-1-2-4-22(18)34-26(28)29/h1-4,7-8,11-14,24,26H,5-6,9-10H2/t24-/m1/s1.

What are the key properties of (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene?

(3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene has a molecular weight of 463.46 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene is sourced from PubChem (CID 139541055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).