3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
C85H97F13N16O10 — CID 162112662
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
SMILESC=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.CC(C)n1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3cnn(C)c3)ccc2F)CC1
InChIInChI=1S/C23H27F3N4O2.C21H24F4N4O3.C21H23F3N4O2.C20H23F3N4O3/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17;1-12(2)29-10-14(9-26-29)27-18(31)13-4-5-16(22)15(8-13)21(24,25)19(32)28-7-6-17(30)20(3,23)11-28;1-12(28-15-4-5-16(28)9-17(29)8-15)21(23,24)18-7-13(3-6-19(18)22)20(30)26-14-10-25-27(2)11-14;1-3-19(30)6-8-27(9-7-19)18(29)20(22,23)15-10-13(4-5-16(15)21)17(28)25-14-11-24-26(2)12-14/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32);4-5,8-10,12,17,30H,6-7,11H2,1-3H3,(H,27,31);3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);4-5,10-12,30H,3,6-9H2,1-2H3,(H,25,28)/t17-,18+,19?;;15-,16+,17?;
InChIKeyZGIWRGZPVARYDX-ZHUQKYKMSA-N
MW1749.79 g/mol
LogP13.79
Rot. Bonds21
About 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 162112662) has the molecular formula C85H97F13N16O10 and a molecular weight of 1749.79 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide.
Molecular Properties
| Compound Name | 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide |
|---|---|
| PubChem CID | 162112662 |
| Molecular Formula | C85H97F13N16O10 |
| Molecular Weight | 1749.79 g/mol |
| Exact Mass | 1748.74 |
| IUPAC Name | 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide |
| SMILES | C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.CC(C)n1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3cnn(C)c3)ccc2F)CC1 |
| InChI | InChI=1S/C23H27F3N4O2.C21H24F4N4O3.C21H23F3N4O2.C20H23F3N4O3/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17;1-12(2)29-10-14(9-26-29)27-18(31)13-4-5-16(22)15(8-13)21(24,25)19(32)28-7-6-17(30)20(3,23)11-28;1-12(28-15-4-5-16(28)9-17(29)8-15)21(23,24)18-7-13(3-6-19(18)22)20(30)26-14-10-25-27(2)11-14;1-3-19(30)6-8-27(9-7-19)18(29)20(22,23)15-10-13(4-5-16(15)21)17(28)25-14-11-24-26(2)12-14/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32);4-5,8-10,12,17,30H,6-7,11H2,1-3H3,(H,27,31);3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);4-5,10-12,30H,3,6-9H2,1-2H3,(H,25,28)/t17-,18+,19?;;15-,16+,17?; |
| InChIKey | ZGIWRGZPVARYDX-ZHUQKYKMSA-N |
| XLogP | 13.79 |
| TPSA | 315.70 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1749.79 |
| LogP ≤ 5 | 13.79 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide (CID 162112662) is 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide is C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cnn(C)c2)ccc1F.CC(C)n1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCC(O)C(C)(F)C3)c2)cn1.CCC1(O)CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3cnn(C)c3)ccc2F)CC1.
What is the InChIKey of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is ZGIWRGZPVARYDX-ZHUQKYKMSA-N. The full InChI is InChI=1S/C23H27F3N4O2.C21H24F4N4O3.C21H23F3N4O2.C20H23F3N4O3/c1-13(2)29-12-16(11-27-29)28-22(32)15-4-7-21(24)20(8-15)23(25,26)14(3)30-17-5-6-18(30)10-19(31)9-17;1-12(2)29-10-14(9-26-29)27-18(31)13-4-5-16(22)15(8-13)21(24,25)19(32)28-7-6-17(30)20(3,23)11-28;1-12(28-15-4-5-16(28)9-17(29)8-15)21(23,24)18-7-13(3-6-19(18)22)20(30)26-14-10-25-27(2)11-14;1-3-19(30)6-8-27(9-7-19)18(29)20(22,23)15-10-13(4-5-16(15)21)17(28)25-14-11-24-26(2)12-14/h4,7-8,11-13,17-19,31H,3,5-6,9-10H2,1-2H3,(H,28,32);4-5,8-10,12,17,30H,6-7,11H2,1-3H3,(H,27,31);3,6-7,10-11,15-17,29H,1,4-5,8-9H2,2H3,(H,26,30);4-5,10-12,30H,3,6-9H2,1-2H3,(H,25,28)/t17-,18+,19?;;15-,16+,17?;.
What are the key properties of 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 1749.79 g/mol, XLogP of 13.79, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-(3-fluoro-4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide;3-[1,1-difluoro-2-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(1-propan-2-ylpyrazol-4-yl)benzamide;3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 162112662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162112662 — identifiers, structure, computed properties (public domain)
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