5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
C127H112F4N28O11S4 — CID 159075695
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CS(=O)(=O)CCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C35H28FN7O3S.C32H30FN7O3S.C31H28FN7O3S.C29H26FN7O2S/c1-47(45,46)10-9-22-11-24(14-26(36)12-22)29-19-38-20-31-33(29)41-35(40-31)34-28-16-23(7-8-30(28)42-43-34)25-15-27(18-37-17-25)39-32(44)13-21-5-3-2-4-6-21;1-32(2,3)31(41)36-23-12-21(14-34-15-23)19-5-6-26-24(13-19)29(40-39-26)30-37-27-17-35-16-25(28(27)38-30)20-9-18(10-22(33)11-20)7-8-44(4,42)43;1-17(2)31(40)35-23-11-21(13-33-14-23)19-4-5-26-24(12-19)29(39-38-26)30-36-27-16-34-15-25(28(27)37-30)20-8-18(9-22(32)10-20)6-7-43(3,41)42;1-37(2)22-11-20(13-31-14-22)18-4-5-25-23(12-18)28(36-35-25)29-33-26-16-32-15-24(27(26)34-29)19-8-17(9-21(30)10-19)6-7-40(3,38)39/h2-8,11-12,14-20H,9-10,13H2,1H3,(H,39,44)(H,40,41)(H,42,43);5-6,9-17H,7-8H2,1-4H3,(H,36,41)(H,37,38)(H,39,40);4-5,8-17H,6-7H2,1-3H3,(H,35,40)(H,36,37)(H,38,39);4-5,8-16H,6-7H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyKAFIAFGJIYVBKF-UHFFFAOYSA-N
MW2410.74 g/mol
LogP22.65
Rot. Bonds31
About 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 159075695) has the molecular formula C127H112F4N28O11S4 and a molecular weight of 2410.74 g/mol. Its IUPAC name is 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.
Molecular Properties
| Compound Name | 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide |
|---|---|
| PubChem CID | 159075695 |
| Molecular Formula | C127H112F4N28O11S4 |
| Molecular Weight | 2410.74 g/mol |
| Exact Mass | 2408.79 |
| IUPAC Name | 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide |
| SMILES | CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CS(=O)(=O)CCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1 |
| InChI | InChI=1S/C35H28FN7O3S.C32H30FN7O3S.C31H28FN7O3S.C29H26FN7O2S/c1-47(45,46)10-9-22-11-24(14-26(36)12-22)29-19-38-20-31-33(29)41-35(40-31)34-28-16-23(7-8-30(28)42-43-34)25-15-27(18-37-17-25)39-32(44)13-21-5-3-2-4-6-21;1-32(2,3)31(41)36-23-12-21(14-34-15-23)19-5-6-26-24(13-19)29(40-39-26)30-37-27-17-35-16-25(28(27)38-30)20-9-18(10-22(33)11-20)7-8-44(4,42)43;1-17(2)31(40)35-23-11-21(13-33-14-23)19-4-5-26-24(12-19)29(39-38-26)30-36-27-16-34-15-25(28(27)37-30)20-8-18(9-22(32)10-20)6-7-43(3,41)42;1-37(2)22-11-20(13-31-14-22)18-4-5-25-23(12-18)28(36-35-25)29-33-26-16-32-15-24(27(26)34-29)19-8-17(9-21(30)10-19)6-7-40(3,38)39/h2-8,11-12,14-20H,9-10,13H2,1H3,(H,39,44)(H,40,41)(H,42,43);5-6,9-17H,7-8H2,1-4H3,(H,36,41)(H,37,38)(H,39,40);4-5,8-17H,6-7H2,1-3H3,(H,35,40)(H,36,37)(H,38,39);4-5,8-16H,6-7H2,1-3H3,(H,33,34)(H,35,36) |
| InChIKey | KAFIAFGJIYVBKF-UHFFFAOYSA-N |
| XLogP | 22.65 |
| TPSA | 559.66 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 174 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2410.74 |
| LogP ≤ 5 | 22.65 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 159075695) is 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1.CS(=O)(=O)CCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is KAFIAFGJIYVBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN7O3S.C32H30FN7O3S.C31H28FN7O3S.C29H26FN7O2S/c1-47(45,46)10-9-22-11-24(14-26(36)12-22)29-19-38-20-31-33(29)41-35(40-31)34-28-16-23(7-8-30(28)42-43-34)25-15-27(18-37-17-25)39-32(44)13-21-5-3-2-4-6-21;1-32(2,3)31(41)36-23-12-21(14-34-15-23)19-5-6-26-24(13-19)29(40-39-26)30-37-27-17-35-16-25(28(27)38-30)20-9-18(10-22(33)11-20)7-8-44(4,42)43;1-17(2)31(40)35-23-11-21(13-33-14-23)19-4-5-26-24(12-19)29(39-38-26)30-36-27-16-34-15-25(28(27)37-30)20-8-18(9-22(32)10-20)6-7-43(3,41)42;1-37(2)22-11-20(13-31-14-22)18-4-5-25-23(12-18)28(36-35-25)29-33-26-16-32-15-24(27(26)34-29)19-8-17(9-21(30)10-19)6-7-40(3,38)39/h2-8,11-12,14-20H,9-10,13H2,1H3,(H,39,44)(H,40,41)(H,42,43);5-6,9-17H,7-8H2,1-4H3,(H,36,41)(H,37,38)(H,39,40);4-5,8-17H,6-7H2,1-3H3,(H,35,40)(H,36,37)(H,38,39);4-5,8-16H,6-7H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 2410.74 g/mol, XLogP of 22.65, 31 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 159075695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159075695 — identifiers, structure, computed properties (public domain)
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