(3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C22H20F5N7O2 — CID 156802983

About (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156802983) has the molecular formula C22H20F5N7O2 and a molecular weight of 509.44 g/mol. Its IUPAC name is (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 156802983
• Molecular Formula: C22H20F5N7O2
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.16
• IUPAC Name: (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: Cc1cc2ncc3c(n2n1)[C@](C)(C(F)(F)F)CN3C(=O)Nc1cnc(C(=O)N2CCC2)c(C(F)F)c1
• InChI: InChI=1S/C22H20F5N7O2/c1-11-6-15-28-9-14-17(34(15)31-11)21(2,22(25,26)27)10-33(14)20(36)30-12-7-13(18(23)24)16(29-8-12)19(35)32-4-3-5-32/h6-9,18H,3-5,10H2,1-2H3,(H,30,36)/t21-/m1/s1
• InChIKey: SWTBZAXUBDZIHS-OAQYLSRUSA-N
• XLogP: 4.09
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156802983) is (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cc1cc2ncc3c(n2n1)[C@](C)(C(F)(F)F)CN3C(=O)Nc1cnc(C(=O)N2CCC2)c(C(F)F)c1.

What is the InChIKey of (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is SWTBZAXUBDZIHS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20F5N7O2/c1-11-6-15-28-9-14-17(34(15)31-11)21(2,22(25,26)27)10-33(14)20(36)30-12-7-13(18(23)24)16(29-8-12)19(35)32-4-3-5-32/h6-9,18H,3-5,10H2,1-2H3,(H,30,36)/t21-/m1/s1.

What are the key properties of (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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 509.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[6-(azetidine-1-carbonyl)-5-(difluoromethyl)-3-pyridinyl]-3,11-dimethyl-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 156802983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).