[(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone

C20H14F6N6O3 — CID 162567790

About [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone

[(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 162567790) has the molecular formula C20H14F6N6O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
• PubChem CID: 162567790
• Molecular Formula: C20H14F6N6O3
• Molecular Weight: 500.36 g/mol
• Exact Mass: 500.10
• IUPAC Name: [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone
• SMILES: O=C(c1ccnc(C(F)(F)F)c1F)N1C2COC[C@@H]1c1nnc(-c3cc(OC(F)F)ccn3)n1C2
• InChI: InChI=1S/C20H14F6N6O3/c21-14-11(2-4-28-15(14)20(24,25)26)18(33)32-9-6-31-16(29-30-17(31)13(32)8-34-7-9)12-5-10(1-3-27-12)35-19(22)23/h1-5,9,13,19H,6-8H2/t9?,13-/m1/s1
• InChIKey: QMEHJIDPCBSRGL-WCRCJTMVSA-N
• XLogP: 3.09
• TPSA: 95.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?

The IUPAC name of [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone (CID 162567790) is [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone.

What is the SMILES notation for [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?

The canonical SMILES for [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone is O=C(c1ccnc(C(F)(F)F)c1F)N1C2COC[C@@H]1c1nnc(-c3cc(OC(F)F)ccn3)n1C2.

What is the InChIKey of [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?

The InChIKey is QMEHJIDPCBSRGL-WCRCJTMVSA-N. The full InChI is InChI=1S/C20H14F6N6O3/c21-14-11(2-4-28-15(14)20(24,25)26)18(33)32-9-6-31-16(29-30-17(31)13(32)8-34-7-9)12-5-10(1-3-27-12)35-19(22)23/h1-5,9,13,19H,6-8H2/t9?,13-/m1/s1.

What are the key properties of [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone?

[(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 500.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5-[4-(difluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 162567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).