1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
C58H58F10N12O6S3 — CID 158820539
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
SMILESCc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2ccccc21
InChIInChI=1S/C20H19F5N4O2S.C19H19F3N4O2S.C19H20F2N4O2S/c1-12-18(11-28(26-12)19(21)22)32(30,31)29-10-16(13-5-7-27(2)8-6-13)15-9-14(20(23,24)25)3-4-17(15)29;1-12-18(11-25(23-12)19(21)22)29(27,28)26-10-16(13-5-7-24(2)8-6-13)15-9-14(20)3-4-17(15)26;1-13-18(12-24(22-13)19(20)21)28(26,27)25-11-16(14-7-9-23(2)10-8-14)15-5-3-4-6-17(15)25/h3-5,9-11,19H,6-8H2,1-2H3;3-5,9-11,19H,6-8H2,1-2H3;3-7,11-12,19H,8-10H2,1-2H3
InChIKeyIVUSWSZVVNSWMG-UHFFFAOYSA-N
MW1305.36 g/mol
LogP11.65
Rot. Bonds12
About 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (PubChem CID 158820539) has the molecular formula C58H58F10N12O6S3 and a molecular weight of 1305.36 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
Molecular Properties
| Compound Name | 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole |
|---|---|
| PubChem CID | 158820539 |
| Molecular Formula | C58H58F10N12O6S3 |
| Molecular Weight | 1305.36 g/mol |
| Exact Mass | 1304.36 |
| IUPAC Name | 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole |
| SMILES | Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2ccccc21 |
| InChI | InChI=1S/C20H19F5N4O2S.C19H19F3N4O2S.C19H20F2N4O2S/c1-12-18(11-28(26-12)19(21)22)32(30,31)29-10-16(13-5-7-27(2)8-6-13)15-9-14(20(23,24)25)3-4-17(15)29;1-12-18(11-25(23-12)19(21)22)29(27,28)26-10-16(13-5-7-24(2)8-6-13)15-9-14(20)3-4-17(15)26;1-13-18(12-24(22-13)19(20)21)28(26,27)25-11-16(14-7-9-23(2)10-8-14)15-5-3-4-6-17(15)25/h3-5,9-11,19H,6-8H2,1-2H3;3-5,9-11,19H,6-8H2,1-2H3;3-7,11-12,19H,8-10H2,1-2H3 |
| InChIKey | IVUSWSZVVNSWMG-UHFFFAOYSA-N |
| XLogP | 11.65 |
| TPSA | 180.39 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1305.36 |
| LogP ≤ 5 | 11.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole (CID 158820539) is 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(C(F)(F)F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2cc(F)ccc21.Cc1nn(C(F)F)cc1S(=O)(=O)n1cc(C2=CCN(C)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
The InChIKey is IVUSWSZVVNSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O2S.C19H19F3N4O2S.C19H20F2N4O2S/c1-12-18(11-28(26-12)19(21)22)32(30,31)29-10-16(13-5-7-27(2)8-6-13)15-9-14(20(23,24)25)3-4-17(15)29;1-12-18(11-25(23-12)19(21)22)29(27,28)26-10-16(13-5-7-24(2)8-6-13)15-9-14(20)3-4-17(15)26;1-13-18(12-24(22-13)19(20)21)28(26,27)25-11-16(14-7-9-23(2)10-8-14)15-5-3-4-6-17(15)25/h3-5,9-11,19H,6-8H2,1-2H3;3-5,9-11,19H,6-8H2,1-2H3;3-7,11-12,19H,8-10H2,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole?
1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole has a molecular weight of 1305.36 g/mol, XLogP of 11.65, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 158820539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158820539 — identifiers, structure, computed properties (public domain)
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