(3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
C62H70F2N12O6 — CID 157316047
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESCCc1ccc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.CCn1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.C[C@@H](Oc1nc(-c2ccc(C(C)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C22H23F2N3O2.C21H24N4O2.C19H23N5O2/c1-13(15-6-9-17(28)10-15)29-21-18-12-27(3)26-20(18)11-19(25-21)14-4-7-16(8-5-14)22(2,23)24;1-4-16-7-5-15(11-22-16)19-10-20-18(12-25(3)24-20)21(23-19)27-13(2)14-6-8-17(26)9-14;1-4-24-10-14(9-20-24)17-8-18-16(11-23(3)22-18)19(21-17)26-12(2)13-5-6-15(25)7-13/h4-5,7-8,11-13,15H,6,9-10H2,1-3H3;5,7,10-14H,4,6,8-9H2,1-3H3;8-13H,4-7H2,1-3H3/t13-,15+;13-,14+;12-,13+/m111/s1
InChIKeyBDPIMVUJMYDJHF-PAXCWKSESA-N
MW1117.32 g/mol
LogP11.60
Rot. Bonds15
About (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
(3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 157316047) has the molecular formula C62H70F2N12O6 and a molecular weight of 1117.32 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
Molecular Properties
| Compound Name | (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one |
|---|---|
| PubChem CID | 157316047 |
| Molecular Formula | C62H70F2N12O6 |
| Molecular Weight | 1117.32 g/mol |
| Exact Mass | 1116.55 |
| IUPAC Name | (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one |
| SMILES | CCc1ccc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.CCn1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.C[C@@H](Oc1nc(-c2ccc(C(C)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1 |
| InChI | InChI=1S/C22H23F2N3O2.C21H24N4O2.C19H23N5O2/c1-13(15-6-9-17(28)10-15)29-21-18-12-27(3)26-20(18)11-19(25-21)14-4-7-16(8-5-14)22(2,23)24;1-4-16-7-5-15(11-22-16)19-10-20-18(12-25(3)24-20)21(23-19)27-13(2)14-6-8-17(26)9-14;1-4-24-10-14(9-20-24)17-8-18-16(11-23(3)22-18)19(21-17)26-12(2)13-5-6-15(25)7-13/h4-5,7-8,11-13,15H,6,9-10H2,1-3H3;5,7,10-14H,4,6,8-9H2,1-3H3;8-13H,4-7H2,1-3H3/t13-,15+;13-,14+;12-,13+/m111/s1 |
| InChIKey | BDPIMVUJMYDJHF-PAXCWKSESA-N |
| XLogP | 11.60 |
| TPSA | 201.74 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 82 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1117.32 |
| LogP ≤ 5 | 11.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 157316047) is (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is CCc1ccc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.CCn1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)cn1.C[C@@H](Oc1nc(-c2ccc(C(C)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is BDPIMVUJMYDJHF-PAXCWKSESA-N. The full InChI is InChI=1S/C22H23F2N3O2.C21H24N4O2.C19H23N5O2/c1-13(15-6-9-17(28)10-15)29-21-18-12-27(3)26-20(18)11-19(25-21)14-4-7-16(8-5-14)22(2,23)24;1-4-16-7-5-15(11-22-16)19-10-20-18(12-25(3)24-20)21(23-19)27-13(2)14-6-8-17(26)9-14;1-4-24-10-14(9-20-24)17-8-18-16(11-23(3)22-18)19(21-17)26-12(2)13-5-6-15(25)7-13/h4-5,7-8,11-13,15H,6,9-10H2,1-3H3;5,7,10-14H,4,6,8-9H2,1-3H3;8-13H,4-7H2,1-3H3/t13-,15+;13-,14+;12-,13+/m111/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1117.32 g/mol, XLogP of 11.60, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-ethylpyrazol-4-yl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(6-ethyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 157316047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157316047 — identifiers, structure, computed properties (public domain)
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