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

C₂₁H₁₈Cl₂F₃N₉O₂ — CID 156539418

About (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-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-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 156539418) has the molecular formula C₂₁H₁₈Cl₂F₃N₉O₂ and a molecular weight of 556.34 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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: (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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: 156539418
• Molecular Formula: C₂₁H₁₈Cl₂F₃N₉O₂
• Molecular Weight: 556.34 g/mol
• Exact Mass: 555.09
• IUPAC Name: (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC(C)(O)c1cnn(-c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)n1
• InChI: InChI=1S/C21H18Cl2F3N9O2/c1-19(2,37)13-8-29-35(31-13)17-11(22)4-10(6-28-17)30-18(36)33-9-20(3,21(24,25)26)16-12(33)7-27-15-5-14(23)32-34(15)16/h4-8,37H,9H2,1-3H3,(H,30,36)/t20-/m1/s1
• InChIKey: VVGSGNZGGGDNQE-HXUWFJFHSA-N
• XLogP: 4.11
• TPSA: 126.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.34
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539418) is (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC(C)(O)c1cnn(-c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)n1.

What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 VVGSGNZGGGDNQE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18Cl2F3N9O2/c1-19(2,37)13-8-29-35(31-13)17-11(22)4-10(6-28-17)30-18(36)33-9-20(3,21(24,25)26)16-12(33)7-27-15-5-14(23)32-34(15)16/h4-8,37H,9H2,1-3H3,(H,30,36)/t20-/m1/s1.

What are the key properties of (3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-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-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 556.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 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-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-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 156539418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156539418 — identifiers, structure, computed properties (public domain)

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