2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one
C73H90F9N13O4 — CID 158817376
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one
SMILESCC(C)(C)CC(CO)Nc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.CN(c1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C1CC(C)(C)N(C)C1=O.COc1ccc(CC(CO)Nc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1
InChIInChI=1S/C26H29F3N4O2.C24H30F3N5O.C23H31F3N4O/c1-26(28,29)19-9-7-18(8-10-19)22-4-3-13-33(22)25-23(27)24(30-16-31-25)32-20(15-34)14-17-5-11-21(35-2)12-6-17;1-23(2)13-18(22(33)31(23)5)30(4)20-19(25)21(29-14-28-20)32-12-6-7-17(32)15-8-10-16(11-9-15)24(3,26)27;1-22(2,3)12-17(13-31)29-20-19(24)21(28-14-27-20)30-11-5-6-18(30)15-7-9-16(10-8-15)23(4,25)26/h5-12,16,20,22,34H,3-4,13-15H2,1-2H3,(H,30,31,32);8-11,14,17-18H,6-7,12-13H2,1-5H3;7-10,14,17-18,31H,5-6,11-13H2,1-4H3,(H,27,28,29)
InChIKeyIVKXRMRWDYTCDE-UHFFFAOYSA-N
MW1384.59 g/mol
LogP14.89
Rot. Bonds21
About 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one
2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 158817376) has the molecular formula C73H90F9N13O4 and a molecular weight of 1384.59 g/mol. Its IUPAC name is 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one.
Molecular Properties
| Compound Name | 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one |
|---|---|
| PubChem CID | 158817376 |
| Molecular Formula | C73H90F9N13O4 |
| Molecular Weight | 1384.59 g/mol |
| Exact Mass | 1383.71 |
| IUPAC Name | 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one |
| SMILES | CC(C)(C)CC(CO)Nc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.CN(c1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C1CC(C)(C)N(C)C1=O.COc1ccc(CC(CO)Nc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1 |
| InChI | InChI=1S/C26H29F3N4O2.C24H30F3N5O.C23H31F3N4O/c1-26(28,29)19-9-7-18(8-10-19)22-4-3-13-33(22)25-23(27)24(30-16-31-25)32-20(15-34)14-17-5-11-21(35-2)12-6-17;1-23(2)13-18(22(33)31(23)5)30(4)20-19(25)21(29-14-28-20)32-12-6-7-17(32)15-8-10-16(11-9-15)24(3,26)27;1-22(2,3)12-17(13-31)29-20-19(24)21(28-14-27-20)30-11-5-6-18(30)15-7-9-16(10-8-15)23(4,25)26/h5-12,16,20,22,34H,3-4,13-15H2,1-2H3,(H,30,31,32);8-11,14,17-18H,6-7,12-13H2,1-5H3;7-10,14,17-18,31H,5-6,11-13H2,1-4H3,(H,27,28,29) |
| InChIKey | IVKXRMRWDYTCDE-UHFFFAOYSA-N |
| XLogP | 14.89 |
| TPSA | 184.36 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1384.59 |
| LogP ≤ 5 | 14.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one (CID 158817376) is 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one is CC(C)(C)CC(CO)Nc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.CN(c1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C1CC(C)(C)N(C)C1=O.COc1ccc(CC(CO)Nc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1.
What is the InChIKey of 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is IVKXRMRWDYTCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2.C24H30F3N5O.C23H31F3N4O/c1-26(28,29)19-9-7-18(8-10-19)22-4-3-13-33(22)25-23(27)24(30-16-31-25)32-20(15-34)14-17-5-11-21(35-2)12-6-17;1-23(2)13-18(22(33)31(23)5)30(4)20-19(25)21(29-14-28-20)32-12-6-7-17(32)15-8-10-16(11-9-15)24(3,26)27;1-22(2,3)12-17(13-31)29-20-19(24)21(28-14-27-20)30-11-5-6-18(30)15-7-9-16(10-8-15)23(4,25)26/h5-12,16,20,22,34H,3-4,13-15H2,1-2H3,(H,30,31,32);8-11,14,17-18H,6-7,12-13H2,1-5H3;7-10,14,17-18,31H,5-6,11-13H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one?
2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 1384.59 g/mol, XLogP of 14.89, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 158817376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158817376 — identifiers, structure, computed properties (public domain)
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