2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide

C52H48Cl2F4N10O8 — CID 157474557

About 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide

2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide (PubChem CID 157474557) has the molecular formula C52H48Cl2F4N10O8 and a molecular weight of 1087.92 g/mol. Its IUPAC name is 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide
• PubChem CID: 157474557
• Molecular Formula: C52H48Cl2F4N10O8
• Molecular Weight: 1087.92 g/mol
• Exact Mass: 1086.30
• IUPAC Name: 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide
• SMILES: CC(C)(O)c1ccc(-c2cn3c4c(nc3cn2)[C@@H](OCC(N)=O)C[C@H]4c2cc(Cl)ccc2OC(F)F)cn1.CC(C)(O)c1ccc(-c2cn3c4c(nc3cn2)[C@H](OCC(N)=O)C[C@@H]4c2cc(Cl)ccc2OC(F)F)cn1
• InChI: InChI=1S/2C26H24ClF2N5O4/c2*1-26(2,36)20-6-3-13(9-32-20)17-11-34-22(10-31-17)33-23-19(37-12-21(30)35)8-16(24(23)34)15-7-14(27)4-5-18(15)38-25(28)29/h2*3-7,9-11,16,19,25,36H,8,12H2,1-2H3,(H2,30,35)/t2*16-,19-/m10/s1
• InChIKey: BVKYRBYGBYPEHD-ANARULPVSA-N
• XLogP: 8.70
• TPSA: 249.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.92
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide?

The IUPAC name of 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide (CID 157474557) is 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide.

What is the SMILES notation for 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide?

The canonical SMILES for 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide is CC(C)(O)c1ccc(-c2cn3c4c(nc3cn2)[C@@H](OCC(N)=O)C[C@H]4c2cc(Cl)ccc2OC(F)F)cn1.CC(C)(O)c1ccc(-c2cn3c4c(nc3cn2)[C@H](OCC(N)=O)C[C@@H]4c2cc(Cl)ccc2OC(F)F)cn1.

What is the InChIKey of 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide?

The InChIKey is BVKYRBYGBYPEHD-ANARULPVSA-N. The full InChI is InChI=1S/2C26H24ClF2N5O4/c2*1-26(2,36)20-6-3-13(9-32-20)17-11-34-22(10-31-17)33-23-19(37-12-21(30)35)8-16(24(23)34)15-7-14(27)4-5-18(15)38-25(28)29/h2*3-7,9-11,16,19,25,36H,8,12H2,1-2H3,(H2,30,35)/t2*16-,19-/m10/s1.

What are the key properties of 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide?

2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide has a molecular weight of 1087.92 g/mol, XLogP of 8.70, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide;2-[[(3S,5S)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]oxy]acetamide is sourced from PubChem (CID 157474557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).