(3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H17Cl2F3N8O3 — CID 156802929

About (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156802929) has the molecular formula C21H17Cl2F3N8O3 and a molecular weight of 557.32 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 156802929
• Molecular Formula: C21H17Cl2F3N8O3
• Molecular Weight: 557.32 g/mol
• Exact Mass: 556.08
• IUPAC Name: (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[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)Nc2cnc(-n3ncc([C@@H](O)CO)n3)c(Cl)c2)c2ccc3cc(Cl)nn3c21
• InChI: InChI=1S/C21H17Cl2F3N8O3/c1-20(21(24,25)26)9-32(14-3-2-11-5-16(23)31-33(11)17(14)20)19(37)29-10-4-12(22)18(27-6-10)34-28-7-13(30-34)15(36)8-35/h2-7,15,35-36H,8-9H2,1H3,(H,29,37)/t15-,20+/m0/s1
• InChIKey: BTRFURDLXXKRKZ-MGPUTAFESA-N
• XLogP: 3.51
• TPSA: 133.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.32
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156802929) is (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[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)Nc2cnc(-n3ncc([C@@H](O)CO)n3)c(Cl)c2)c2ccc3cc(Cl)nn3c21.

What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is BTRFURDLXXKRKZ-MGPUTAFESA-N. The full InChI is InChI=1S/C21H17Cl2F3N8O3/c1-20(21(24,25)26)9-32(14-3-2-11-5-16(23)31-33(11)17(14)20)19(37)29-10-4-12(22)18(27-6-10)34-28-7-13(30-34)15(36)8-35/h2-7,15,35-36H,8-9H2,1H3,(H,29,37)/t15-,20+/m0/s1.

What are the key properties of (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 557.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-chloro-N-[5-chloro-6-[4-[(1R)-1,2-dihydroxyethyl]triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156802929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).