3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile

C19H20F3N5O2 — CID 167497532

About 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 167497532) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 167497532
• Molecular Formula: C19H20F3N5O2
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: C[C@H]1Cn2nc(OCC34CC(C#N)(C3)C4)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
• InChI: InChI=1S/C19H20F3N5O2/c1-11-5-26-12(13-4-24-15(27(11)13)16(2,28)19(20,21)22)3-14(25-26)29-10-18-6-17(7-18,8-18)9-23/h3-4,11,28H,5-8,10H2,1-2H3/t11-,16+,17?,18?/m0/s1
• InChIKey: YVJIJCMKTAGIRJ-RRMSZZPISA-N
• XLogP: 3.16
• TPSA: 88.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 167497532) is 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile is C[C@H]1Cn2nc(OCC34CC(C#N)(C3)C4)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.

What is the InChIKey of 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is YVJIJCMKTAGIRJ-RRMSZZPISA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-11-5-26-12(13-4-24-15(27(11)13)16(2,28)19(20,21)22)3-14(25-26)29-10-18-6-17(7-18,8-18)9-23/h3-4,11,28H,5-8,10H2,1-2H3/t11-,16+,17?,18?/m0/s1.

What are the key properties of 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 167497532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).