2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
C89H98F6N14O5 — CID 158924833
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1CC(CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)CC(C(C)(F)F)C1.Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2o1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)CC3CCC5CCC3N5Cc3ccccc3F)CC4)ccc21
InChIInChI=1S/C31H34FN5O.C30H35F3N4O2.C28H29F2N5O2/c1-35-28-10-7-21(14-24(28)17-34-35)31-26-19-36(13-12-22(26)16-33-31)30(38)15-20-6-8-25-9-11-29(20)37(25)18-23-4-2-3-5-27(23)32;1-19-11-21(7-9-34-19)29-24-18-37(10-8-22(24)14-35-29)28(38)13-20-12-23(30(2,32)33)16-36(15-20)17-25-26(31)5-4-6-27(25)39-3;1-17-31-25-13-19(7-8-26(25)37-17)28-21-16-35(11-9-24(21)32-33-28)27(36)12-18-4-3-10-34(14-18)15-20-22(29)5-2-6-23(20)30/h2-5,7,10,14,17,20,25,29H,6,8-9,11-13,15-16,18-19H2,1H3;4-7,9,11,20,23H,8,10,12-18H2,1-3H3;2,5-8,13,18H,3-4,9-12,14-16H2,1H3,(H,32,33)/t;;18-/m..0/s1
InChIKeyJIHNLIACVXCAHG-BVWZTCPQSA-N
MW1557.84 g/mol
LogP14.92
Rot. Bonds17
About 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 158924833) has the molecular formula C89H98F6N14O5 and a molecular weight of 1557.84 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
Molecular Properties
| Compound Name | 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone |
|---|---|
| PubChem CID | 158924833 |
| Molecular Formula | C89H98F6N14O5 |
| Molecular Weight | 1557.84 g/mol |
| Exact Mass | 1556.77 |
| IUPAC Name | 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone |
| SMILES | COc1cccc(F)c1CN1CC(CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)CC(C(C)(F)F)C1.Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2o1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)CC3CCC5CCC3N5Cc3ccccc3F)CC4)ccc21 |
| InChI | InChI=1S/C31H34FN5O.C30H35F3N4O2.C28H29F2N5O2/c1-35-28-10-7-21(14-24(28)17-34-35)31-26-19-36(13-12-22(26)16-33-31)30(38)15-20-6-8-25-9-11-29(20)37(25)18-23-4-2-3-5-27(23)32;1-19-11-21(7-9-34-19)29-24-18-37(10-8-22(24)14-35-29)28(38)13-20-12-23(30(2,32)33)16-36(15-20)17-25-26(31)5-4-6-27(25)39-3;1-17-31-25-13-19(7-8-26(25)37-17)28-21-16-35(11-9-24(21)32-33-28)27(36)12-18-4-3-10-34(14-18)15-20-22(29)5-2-6-23(20)30/h2-5,7,10,14,17,20,25,29H,6,8-9,11-13,15-16,18-19H2,1H3;4-7,9,11,20,23H,8,10,12-18H2,1-3H3;2,5-8,13,18H,3-4,9-12,14-16H2,1H3,(H,32,33)/t;;18-/m..0/s1 |
| InChIKey | JIHNLIACVXCAHG-BVWZTCPQSA-N |
| XLogP | 14.92 |
| TPSA | 190.02 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1557.84 |
| LogP ≤ 5 | 14.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 158924833) is 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is COc1cccc(F)c1CN1CC(CC(=O)N2CCC3=C(C2)C(c2ccnc(C)c2)=NC3)CC(C(C)(F)F)C1.Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)C[C@@H]3CCCN(Cc5c(F)cccc5F)C3)CC4)ccc2o1.Cn1ncc2cc(C3=NCC4=C3CN(C(=O)CC3CCC5CCC3N5Cc3ccccc3F)CC4)ccc21.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is JIHNLIACVXCAHG-BVWZTCPQSA-N. The full InChI is InChI=1S/C31H34FN5O.C30H35F3N4O2.C28H29F2N5O2/c1-35-28-10-7-21(14-24(28)17-34-35)31-26-19-36(13-12-22(26)16-33-31)30(38)15-20-6-8-25-9-11-29(20)37(25)18-23-4-2-3-5-27(23)32;1-19-11-21(7-9-34-19)29-24-18-37(10-8-22(24)14-35-29)28(38)13-20-12-23(30(2,32)33)16-36(15-20)17-25-26(31)5-4-6-27(25)39-3;1-17-31-25-13-19(7-8-26(25)37-17)28-21-16-35(11-9-24(21)32-33-28)27(36)12-18-4-3-10-34(14-18)15-20-22(29)5-2-6-23(20)30/h2-5,7,10,14,17,20,25,29H,6,8-9,11-13,15-16,18-19H2,1H3;4-7,9,11,20,23H,8,10,12-18H2,1-3H3;2,5-8,13,18H,3-4,9-12,14-16H2,1H3,(H,32,33)/t;;18-/m..0/s1.
What are the key properties of 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 1557.84 g/mol, XLogP of 14.92, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-1,3-benzoxazol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 158924833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158924833 — identifiers, structure, computed properties (public domain)
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