[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
C85H78F12N18O3 — CID 158054843
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(F)(F)F)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C3CC3)cc1F)CC2
InChIInChI=1S/C29H27F3N6O.C29H29F3N6O.C27H22F6N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17;1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39;1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39);5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39);3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40)
InChIKeyFJXMBOKDZFDJOO-UHFFFAOYSA-N
MW1627.66 g/mol
LogP18.08
Rot. Bonds14
About [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 158054843) has the molecular formula C85H78F12N18O3 and a molecular weight of 1627.66 g/mol. Its IUPAC name is [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
Molecular Properties
| Compound Name | [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea |
|---|---|
| PubChem CID | 158054843 |
| Molecular Formula | C85H78F12N18O3 |
| Molecular Weight | 1627.66 g/mol |
| Exact Mass | 1626.63 |
| IUPAC Name | [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea |
| SMILES | Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(F)(F)F)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C3CC3)cc1F)CC2 |
| InChI | InChI=1S/C29H27F3N6O.C29H29F3N6O.C27H22F6N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17;1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39;1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39);5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39);3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40) |
| InChIKey | FJXMBOKDZFDJOO-UHFFFAOYSA-N |
| XLogP | 18.08 |
| TPSA | 267.21 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1627.66 |
| LogP ≤ 5 | 18.08 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 158054843) is [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(F)(F)F)cc1F)CC2.Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C3CC3)cc1F)CC2.
What is the InChIKey of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is FJXMBOKDZFDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O.C29H29F3N6O.C27H22F6N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17;1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39;1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39);5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39);3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40).
What are the key properties of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 1627.66 g/mol, XLogP of 18.08, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 158054843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158054843 — identifiers, structure, computed properties (public domain)
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