(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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
C21H19ClF5N7O3 — CID 156539936
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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
SMILESCN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F
InChIInChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1
InChIKeyFJWUZJWTCPZWGR-HXUWFJFHSA-N
MW547.87 g/mol
LogP4.05
Rot. Bonds5
About (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936) has the molecular formula C21H19ClF5N7O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 | 156539936 |
| Molecular Formula | C21H19ClF5N7O3 |
| Molecular Weight | 547.87 g/mol |
| Exact Mass | 547.12 |
| IUPAC Name | (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 | CN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F |
| InChI | InChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1 |
| InChIKey | FJWUZJWTCPZWGR-HXUWFJFHSA-N |
| XLogP | 4.05 |
| TPSA | 104.96 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 37 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 547.87 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936) is (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 CN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F.
What is the InChIKey of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 FJWUZJWTCPZWGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 547.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156539936 — identifiers, structure, computed properties (public domain)
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