(3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H14ClF5N8O — CID 164600221

About (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600221) has the molecular formula C20H14ClF5N8O and a molecular weight of 512.83 g/mol. Its IUPAC name is (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 164600221
• Molecular Formula: C20H14ClF5N8O
• Molecular Weight: 512.83 g/mol
• Exact Mass: 512.09
• IUPAC Name: (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: C[C@]1(C(F)(F)F)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C20H14ClF5N8O/c1-19(20(24,25)26)6-11(12-8-27-14-5-13(21)32-33(14)15(12)19)18(35)31-9-4-10(16(22)23)17(28-7-9)34-29-2-3-30-34/h2-5,7-8,11,16H,6H2,1H3,(H,31,35)/t11-,19+/m1/s1
• InChIKey: TXDKEJAMGGQXGH-WYRIXSBYSA-N
• XLogP: 4.24
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.83
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600221) is (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@]1(C(F)(F)F)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)F)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is TXDKEJAMGGQXGH-WYRIXSBYSA-N. The full InChI is InChI=1S/C20H14ClF5N8O/c1-19(20(24,25)26)6-11(12-8-27-14-5-13(21)32-33(14)15(12)19)18(35)31-9-4-10(16(22)23)17(28-7-9)34-29-2-3-30-34/h2-5,7-8,11,16H,6H2,1H3,(H,31,35)/t11-,19+/m1/s1.

What are the key properties of (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 512.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).