(3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H16ClF6N7O3 — CID 165176340

About (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 165176340) has the molecular formula C20H16ClF6N7O3 and a molecular weight of 551.84 g/mol. Its IUPAC name is (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 165176340
• Molecular Formula: C20H16ClF6N7O3
• Molecular Weight: 551.84 g/mol
• Exact Mass: 551.09
• IUPAC Name: (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C20H16ClF6N7O3/c1-18(19(22,23)24)8-32(11-6-29-14-3-13(21)31-34(14)15(11)18)17(36)30-9-2-12(37-10-4-28-5-10)16(35)33(7-9)20(25,26)27/h2-3,6-7,10,28H,4-5,8H2,1H3,(H,30,36)/t18-/m1/s1
• InChIKey: IVBNLAPUFLYNTL-GOSISDBHSA-N
• XLogP: 3.24
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.84
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 165176340) is (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is IVBNLAPUFLYNTL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16ClF6N7O3/c1-18(19(22,23)24)8-32(11-6-29-14-3-13(21)31-34(14)15(11)18)17(36)30-9-2-12(37-10-4-28-5-10)16(35)33(7-9)20(25,26)27/h2-3,6-7,10,28H,4-5,8H2,1H3,(H,30,36)/t18-/m1/s1.

What are the key properties of (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 551.84 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-(azetidin-3-yloxy)-6-oxo-1-(trifluoromethyl)-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 165176340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).