1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide
C128H138F4N18O7 — CID 162241347
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)c2C)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C36H41N3O3.C33H33N5O.C31H35F2N5O2.C28H29F2N5O/c1-4-37-36(41)29-17-15-28(16-18-29)35-25(2)34(39(38-35)31-13-9-6-10-14-31)24-32(40)23-30-21-26(19-20-42-3)22-33(30)27-11-7-5-8-12-27;1-24-31(38(29-16-10-5-11-17-29)35-32(24)28-20-34-36(2)22-28)19-30(39)18-27-23-37(21-25-12-6-3-7-13-25)33(27)26-14-8-4-9-15-26;1-21-30(38(25-7-5-4-6-8-25)35-31(21)24-18-34-36(2)19-24)17-26(39)15-23-20-37(13-14-40-3)12-11-27(23)22-9-10-28(32)29(33)16-22;1-18-27(35(22-6-4-3-5-7-22)33-28(18)21-16-32-34(2)17-21)14-23(36)12-20-15-31-11-10-24(20)19-8-9-25(29)26(30)13-19/h5-18,26,30,33H,4,19-24H2,1-3H3,(H,37,41);3-17,20,22,27,33H,18-19,21,23H2,1-2H3;4-10,16,18-19,23,27H,11-15,17,20H2,1-3H3;3-9,13,16-17,20,24,31H,10-12,14-15H2,1-2H3/t26-,30+,33+;27-,33+;;/m11../s1
InChIKeyZWTBTAZFPYVMMM-MYPACHIHSA-N
MW2116.62 g/mol
LogP22.77
Rot. Bonds38
About 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide
1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide (PubChem CID 162241347) has the molecular formula C128H138F4N18O7 and a molecular weight of 2116.62 g/mol. Its IUPAC name is 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide.
Molecular Properties
| Compound Name | 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide |
|---|---|
| PubChem CID | 162241347 |
| Molecular Formula | C128H138F4N18O7 |
| Molecular Weight | 2116.62 g/mol |
| Exact Mass | 2115.09 |
| IUPAC Name | 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide |
| SMILES | CCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)c2C)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(Cc2ccccc2)[C@H]1c1ccccc1 |
| InChI | InChI=1S/C36H41N3O3.C33H33N5O.C31H35F2N5O2.C28H29F2N5O/c1-4-37-36(41)29-17-15-28(16-18-29)35-25(2)34(39(38-35)31-13-9-6-10-14-31)24-32(40)23-30-21-26(19-20-42-3)22-33(30)27-11-7-5-8-12-27;1-24-31(38(29-16-10-5-11-17-29)35-32(24)28-20-34-36(2)22-28)19-30(39)18-27-23-37(21-25-12-6-3-7-13-25)33(27)26-14-8-4-9-15-26;1-21-30(38(25-7-5-4-6-8-25)35-31(21)24-18-34-36(2)19-24)17-26(39)15-23-20-37(13-14-40-3)12-11-27(23)22-9-10-28(32)29(33)16-22;1-18-27(35(22-6-4-3-5-7-22)33-28(18)21-16-32-34(2)17-21)14-23(36)12-20-15-31-11-10-24(20)19-8-9-25(29)26(30)13-19/h5-18,26,30,33H,4,19-24H2,1-3H3,(H,37,41);3-17,20,22,27,33H,18-19,21,23H2,1-2H3;4-10,16,18-19,23,27H,11-15,17,20H2,1-3H3;3-9,13,16-17,20,24,31H,10-12,14-15H2,1-2H3/t26-,30+,33+;27-,33+;;/m11../s1 |
| InChIKey | ZWTBTAZFPYVMMM-MYPACHIHSA-N |
| XLogP | 22.77 |
| TPSA | 259.09 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2116.62 |
| LogP ≤ 5 | 22.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?
The IUPAC name of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide (CID 162241347) is 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide.
What is the SMILES notation for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?
The canonical SMILES for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide is CCNC(=O)c1ccc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3C[C@@H](CCOC)C[C@H]3c3ccccc3)c2C)cc1.COCCN1CCC(c2ccc(F)c(F)c2)C(CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)CC1CNCCC1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?
The InChIKey is ZWTBTAZFPYVMMM-MYPACHIHSA-N. The full InChI is InChI=1S/C36H41N3O3.C33H33N5O.C31H35F2N5O2.C28H29F2N5O/c1-4-37-36(41)29-17-15-28(16-18-29)35-25(2)34(39(38-35)31-13-9-6-10-14-31)24-32(40)23-30-21-26(19-20-42-3)22-33(30)27-11-7-5-8-12-27;1-24-31(38(29-16-10-5-11-17-29)35-32(24)28-20-34-36(2)22-28)19-30(39)18-27-23-37(21-25-12-6-3-7-13-25)33(27)26-14-8-4-9-15-26;1-21-30(38(25-7-5-4-6-8-25)35-31(21)24-18-34-36(2)19-24)17-26(39)15-23-20-37(13-14-40-3)12-11-27(23)22-9-10-28(32)29(33)16-22;1-18-27(35(22-6-4-3-5-7-22)33-28(18)21-16-32-34(2)17-21)14-23(36)12-20-15-31-11-10-24(20)19-8-9-25(29)26(30)13-19/h5-18,26,30,33H,4,19-24H2,1-3H3,(H,37,41);3-17,20,22,27,33H,18-19,21,23H2,1-2H3;4-10,16,18-19,23,27H,11-15,17,20H2,1-3H3;3-9,13,16-17,20,24,31H,10-12,14-15H2,1-2H3/t26-,30+,33+;27-,33+;;/m11../s1.
What are the key properties of 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide?
1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide has a molecular weight of 2116.62 g/mol, XLogP of 22.77, 38 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-1-benzyl-2-phenylazetidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;1-[4-(3,4-difluorophenyl)piperidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one;N-ethyl-4-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]benzamide is sourced from PubChem (CID 162241347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162241347 — identifiers, structure, computed properties (public domain)
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