N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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

C20H17ClF5N7O3 — CID 170661481

About N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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

N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 170661481) has the molecular formula C20H17ClF5N7O3 and a molecular weight of 533.85 g/mol. Its IUPAC name is N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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: N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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: 170661481
• Molecular Formula: C20H17ClF5N7O3
• Molecular Weight: 533.85 g/mol
• Exact Mass: 533.10
• IUPAC Name: N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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: CC1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)F)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C20H17ClF5N7O3/c1-19(20(24,25)26)8-32(11-6-28-14-3-13(21)30-33(14)15(11)19)18(35)29-9-2-12(36-10-4-27-5-10)16(34)31(7-9)17(22)23/h2-3,6-7,10,17,27H,4-5,8H2,1H3,(H,29,35)
• InChIKey: YDEPSKQQINSHGR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 170661481) is N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 CC1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)F)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 YDEPSKQQINSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N7O3/c1-19(20(24,25)26)8-32(11-6-28-14-3-13(21)30-33(14)15(11)19)18(35)29-9-2-12(36-10-4-27-5-10)16(34)31(7-9)17(22)23/h2-3,6-7,10,17,27H,4-5,8H2,1H3,(H,29,35).

What are the key properties of N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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?

N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 533.85 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(azetidin-3-yloxy)-1-(difluoromethyl)-6-oxo-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 170661481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).