5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
C80H74F3N13O8S — CID 158058420
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
SMILESCS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.Fc1ccc(-n2c(C3CCOCC3)c(-c3ccc(OC4CCOCC4)nc3)c3cc4[nH]ncc4cc32)cc1.O=c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c[nH]1
InChIInChI=1S/C30H29FN4O3.C25H24FN5O3S.C25H21FN4O2/c31-22-2-4-23(5-3-22)35-27-15-21-18-33-34-26(21)16-25(27)29(30(35)19-7-11-36-12-8-19)20-1-6-28(32-17-20)38-24-9-13-37-14-10-24;1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16;26-18-2-4-19(5-3-18)30-22-11-17-14-28-29-21(17)12-20(22)24(16-1-6-23(31)27-13-16)25(30)15-7-9-32-10-8-15/h1-6,15-19,24H,7-14H2,(H,33,34);2-5,10-14,16H,6-9,15H2,1H3,(H,27,29);1-6,11-15H,7-10H2,(H,27,31)(H,28,29)
InChIKeyFKIUGBSWNHOPSD-UHFFFAOYSA-N
MW1434.62 g/mol
LogP15.46
Rot. Bonds13
About 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one (PubChem CID 158058420) has the molecular formula C80H74F3N13O8S and a molecular weight of 1434.62 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 158058420 |
| Molecular Formula | C80H74F3N13O8S |
| Molecular Weight | 1434.62 g/mol |
| Exact Mass | 1433.55 |
| IUPAC Name | 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one |
| SMILES | CS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.Fc1ccc(-n2c(C3CCOCC3)c(-c3ccc(OC4CCOCC4)nc3)c3cc4[nH]ncc4cc32)cc1.O=c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c[nH]1 |
| InChI | InChI=1S/C30H29FN4O3.C25H24FN5O3S.C25H21FN4O2/c31-22-2-4-23(5-3-22)35-27-15-21-18-33-34-26(21)16-25(27)29(30(35)19-7-11-36-12-8-19)20-1-6-28(32-17-20)38-24-9-13-37-14-10-24;1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16;26-18-2-4-19(5-3-18)30-22-11-17-14-28-29-21(17)12-20(22)24(16-1-6-23(31)27-13-16)25(30)15-7-9-32-10-8-15/h1-6,15-19,24H,7-14H2,(H,33,34);2-5,10-14,16H,6-9,15H2,1H3,(H,27,29);1-6,11-15H,7-10H2,(H,27,31)(H,28,29) |
| InChIKey | FKIUGBSWNHOPSD-UHFFFAOYSA-N |
| XLogP | 15.46 |
| TPSA | 244.69 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1434.62 |
| LogP ≤ 5 | 15.46 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one (CID 158058420) is 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one is CS(=O)(=O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.Fc1ccc(-n2c(C3CCOCC3)c(-c3ccc(OC4CCOCC4)nc3)c3cc4[nH]ncc4cc32)cc1.O=c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
The InChIKey is FKIUGBSWNHOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3.C25H24FN5O3S.C25H21FN4O2/c31-22-2-4-23(5-3-22)35-27-15-21-18-33-34-26(21)16-25(27)29(30(35)19-7-11-36-12-8-19)20-1-6-28(32-17-20)38-24-9-13-37-14-10-24;1-35(32,33)15-30-14-18(13-28-30)24-21-11-22-17(12-27-29-22)10-23(21)31(20-4-2-19(26)3-5-20)25(24)16-6-8-34-9-7-16;26-18-2-4-19(5-3-18)30-22-11-17-14-28-29-21(17)12-20(22)24(16-1-6-23(31)27-13-16)25(30)15-7-9-32-10-8-15/h1-6,15-19,24H,7-14H2,(H,33,34);2-5,10-14,16H,6-9,15H2,1H3,(H,27,29);1-6,11-15H,7-10H2,(H,27,31)(H,28,29).
What are the key properties of 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one?
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one has a molecular weight of 1434.62 g/mol, XLogP of 15.46, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(oxan-4-yloxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one is sourced from PubChem (CID 158058420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158058420 — identifiers, structure, computed properties (public domain)
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