(3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C22H17ClF5N7O2 — CID 156803159

About (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156803159) has the molecular formula C22H17ClF5N7O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 156803159
• Molecular Formula: C22H17ClF5N7O2
• Molecular Weight: 541.87 g/mol
• Exact Mass: 541.11
• IUPAC Name: (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: C#C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CN(C)C3)nc(C(F)F)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C22H17ClF5N7O2/c1-3-21(22(26,27)28)10-34(14-7-29-16-6-15(23)32-35(16)18(14)21)20(36)30-11-4-13(19(24)25)31-17(5-11)37-12-8-33(2)9-12/h1,4-7,12,19H,8-10H2,2H3,(H,30,31,36)/t21-/m1/s1
• InChIKey: JEQCHODGDHPBOM-OAQYLSRUSA-N
• XLogP: 3.89
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156803159) is (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C#C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CN(C)C3)nc(C(F)F)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is JEQCHODGDHPBOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClF5N7O2/c1-3-21(22(26,27)28)10-34(14-7-29-16-6-15(23)32-35(16)18(14)21)20(36)30-11-4-13(19(24)25)31-17(5-11)37-12-8-33(2)9-12/h1,4-7,12,19H,8-10H2,2H3,(H,30,31,36)/t21-/m1/s1.

What are the key properties of (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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 541.87 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-chloro-N-[2-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-3-ethynyl-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 156803159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).