N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C94H87F11N26O12S4 — CID 158752521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1.O=C(Nc1cn[nH]c1-c1cc(SC(F)(F)F)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCCC2)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCOC2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C33H38F2N8O5S.C22H20F2N6O2S.C21H18F2N6O3S.C18H11F5N6O2S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23;23-22(24)32-18-7-6-14(33-13-4-1-2-5-13)10-15(18)19-17(12-26-29-19)28-21(31)16-11-27-30-9-3-8-25-20(16)30;22-21(23)32-17-3-2-12(33-13-4-7-31-11-13)8-14(17)18-16(10-25-28-18)27-20(30)15-9-26-29-6-1-5-24-19(15)29;19-17(20)31-13-3-2-9(32-18(21,22)23)6-10(13)14-12(8-25-28-14)27-16(30)11-7-26-29-5-1-4-24-15(11)29/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45);3,6-13,22H,1-2,4-5H2,(H,26,29)(H,28,31);1-3,5-6,8-10,13,21H,4,7,11H2,(H,25,28)(H,27,30);1-8,17H,(H,25,28)(H,27,30)
InChIKeyINQUOIPIGZBIHZ-UHFFFAOYSA-N
MW2110.15 g/mol
LogP17.49
Rot. Bonds31
About N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158752521) has the molecular formula C94H87F11N26O12S4 and a molecular weight of 2110.15 g/mol. Its IUPAC name is N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 158752521 |
| Molecular Formula | C94H87F11N26O12S4 |
| Molecular Weight | 2110.15 g/mol |
| Exact Mass | 2108.57 |
| IUPAC Name | N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1.O=C(Nc1cn[nH]c1-c1cc(SC(F)(F)F)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCCC2)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCOC2)ccc1OC(F)F)c1cnn2cccnc12 |
| InChI | InChI=1S/C33H38F2N8O5S.C22H20F2N6O2S.C21H18F2N6O3S.C18H11F5N6O2S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23;23-22(24)32-18-7-6-14(33-13-4-1-2-5-13)10-15(18)19-17(12-26-29-19)28-21(31)16-11-27-30-9-3-8-25-20(16)30;22-21(23)32-17-3-2-12(33-13-4-7-31-11-13)8-14(17)18-16(10-25-28-18)27-20(30)15-9-26-29-6-1-5-24-19(15)29;19-17(20)31-13-3-2-9(32-18(21,22)23)6-10(13)14-12(8-25-28-14)27-16(30)11-7-26-29-5-1-4-24-15(11)29/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45);3,6-13,22H,1-2,4-5H2,(H,26,29)(H,28,31);1-3,5-6,8-10,13,21H,4,7,11H2,(H,25,28)(H,27,30);1-8,17H,(H,25,28)(H,27,30) |
| InChIKey | INQUOIPIGZBIHZ-UHFFFAOYSA-N |
| XLogP | 17.49 |
| TPSA | 429.18 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2110.15 |
| LogP ≤ 5 | 17.49 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 34 |
Frequently Asked Questions
What is the IUPAC name of N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158752521) is N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1.O=C(Nc1cn[nH]c1-c1cc(SC(F)(F)F)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCCC2)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn[nH]c1-c1cc(SC2CCOC2)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is INQUOIPIGZBIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O5S.C22H20F2N6O2S.C21H18F2N6O3S.C18H11F5N6O2S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23;23-22(24)32-18-7-6-14(33-13-4-1-2-5-13)10-15(18)19-17(12-26-29-19)28-21(31)16-11-27-30-9-3-8-25-20(16)30;22-21(23)32-17-3-2-12(33-13-4-7-31-11-13)8-14(17)18-16(10-25-28-18)27-20(30)15-9-26-29-6-1-5-24-19(15)29;19-17(20)31-13-3-2-9(32-18(21,22)23)6-10(13)14-12(8-25-28-14)27-16(30)11-7-26-29-5-1-4-24-15(11)29/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45);3,6-13,22H,1-2,4-5H2,(H,26,29)(H,28,31);1-3,5-6,8-10,13,21H,4,7,11H2,(H,25,28)(H,27,30);1-8,17H,(H,25,28)(H,27,30).
What are the key properties of N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2110.15 g/mol, XLogP of 17.49, 31 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-cyclopentylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(oxolan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158752521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158752521 — identifiers, structure, computed properties (public domain)
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