N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
C122H133F9N26O8S4 — CID 161454251
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5ccccc5C(F)(F)F)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)ccc5F)nc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H33F3N6O2S.C31H34F2N6O2S.2C30H33F2N7O2S/c1-40-14-10-19(11-15-40)20-6-7-22(25(18-20)35-21-12-16-42-17-13-21)30(41)37-29-28-24(38-39-29)8-9-27(36-28)43-26-5-3-2-4-23(26)31(32,33)34;1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)34-24-8-12-41-13-9-24)31(40)36-30-29-26(37-38-30)4-5-28(35-29)42-18-19-14-22(32)17-23(33)15-19;1-38-10-12-39(13-11-38)22-3-4-23(26(17-22)33-21-8-14-41-15-9-21)30(40)35-29-28-25(36-37-29)6-7-27(34-28)42-18-19-16-20(31)2-5-24(19)32;1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)33-22-6-12-41-13-7-22)30(40)35-29-28-25(36-37-29)4-5-27(34-28)42-18-19-14-20(31)16-21(32)15-19/h2-9,18-19,21,35H,10-17H2,1H3,(H2,37,38,39,41);2-5,14-17,20,24,34H,6-13,18H2,1H3,(H2,36,37,38,40);2-7,16-17,21,33H,8-15,18H2,1H3,(H2,35,36,37,40);2-5,14-17,22,33H,6-13,18H2,1H3,(H2,35,36,37,40)
InChIKeyWAYBZCPJWHDMDP-UHFFFAOYSA-N
MW2390.83 g/mol
LogP23.21
Rot. Bonds31
About N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (PubChem CID 161454251) has the molecular formula C122H133F9N26O8S4 and a molecular weight of 2390.83 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.
Molecular Properties
| Compound Name | N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide |
|---|---|
| PubChem CID | 161454251 |
| Molecular Formula | C122H133F9N26O8S4 |
| Molecular Weight | 2390.83 g/mol |
| Exact Mass | 2388.95 |
| IUPAC Name | N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide |
| SMILES | CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5ccccc5C(F)(F)F)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)ccc5F)nc34)c(NC3CCOCC3)c2)CC1 |
| InChI | InChI=1S/C31H33F3N6O2S.C31H34F2N6O2S.2C30H33F2N7O2S/c1-40-14-10-19(11-15-40)20-6-7-22(25(18-20)35-21-12-16-42-17-13-21)30(41)37-29-28-24(38-39-29)8-9-27(36-28)43-26-5-3-2-4-23(26)31(32,33)34;1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)34-24-8-12-41-13-9-24)31(40)36-30-29-26(37-38-30)4-5-28(35-29)42-18-19-14-22(32)17-23(33)15-19;1-38-10-12-39(13-11-38)22-3-4-23(26(17-22)33-21-8-14-41-15-9-21)30(40)35-29-28-25(36-37-29)6-7-27(34-28)42-18-19-16-20(31)2-5-24(19)32;1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)33-22-6-12-41-13-7-22)30(40)35-29-28-25(36-37-29)4-5-27(34-28)42-18-19-14-20(31)16-21(32)15-19/h2-9,18-19,21,35H,10-17H2,1H3,(H2,37,38,39,41);2-5,14-17,20,24,34H,6-13,18H2,1H3,(H2,36,37,38,40);2-7,16-17,21,33H,8-15,18H2,1H3,(H2,35,36,37,40);2-5,14-17,22,33H,6-13,18H2,1H3,(H2,35,36,37,40) |
| InChIKey | WAYBZCPJWHDMDP-UHFFFAOYSA-N |
| XLogP | 23.21 |
| TPSA | 387.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2390.83 |
| LogP ≤ 5 | 23.21 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (CID 161454251) is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCC(c2ccc(C(=O)Nc3n[nH]c4ccc(Sc5ccccc5C(F)(F)F)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)cc(F)c5)nc34)c(NC3CCOCC3)c2)CC1.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(SCc5cc(F)ccc5F)nc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The InChIKey is WAYBZCPJWHDMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2S.C31H34F2N6O2S.2C30H33F2N7O2S/c1-40-14-10-19(11-15-40)20-6-7-22(25(18-20)35-21-12-16-42-17-13-21)30(41)37-29-28-24(38-39-29)8-9-27(36-28)43-26-5-3-2-4-23(26)31(32,33)34;1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)34-24-8-12-41-13-9-24)31(40)36-30-29-26(37-38-30)4-5-28(35-29)42-18-19-14-22(32)17-23(33)15-19;1-38-10-12-39(13-11-38)22-3-4-23(26(17-22)33-21-8-14-41-15-9-21)30(40)35-29-28-25(36-37-29)6-7-27(34-28)42-18-19-16-20(31)2-5-24(19)32;1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)33-22-6-12-41-13-7-22)30(40)35-29-28-25(36-37-29)4-5-27(34-28)42-18-19-14-20(31)16-21(32)15-19/h2-9,18-19,21,35H,10-17H2,1H3,(H2,37,38,39,41);2-5,14-17,20,24,34H,6-13,18H2,1H3,(H2,36,37,38,40);2-7,16-17,21,33H,8-15,18H2,1H3,(H2,35,36,37,40);2-5,14-17,22,33H,6-13,18H2,1H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide has a molecular weight of 2390.83 g/mol, XLogP of 23.21, 31 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide;N-[5-[(3,5-difluorophenyl)methylsulfanyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide;4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 161454251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161454251 — identifiers, structure, computed properties (public domain)
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