Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde
C99H111F4N27O10 — CID 158966452
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde
SMILESCCOC(=O)c1noc(C(C)(C)C)n1.Cc1cc(CCC(=O)c2noc(C(C)(C)C)n2)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CN)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cn1cc(C=O)cn1
InChIInChI=1S/C26H26FN7O2.C23H25FN6O2.C18H17FN6.C18H23FN4O2.C9H14N2O3.C5H6N2O/c1-14-10-15(6-7-20(35)23-32-25(36-33-23)26(2,3)4)19(27)11-18(14)17-8-9-28-24-21(17)30-22(31-24)16-12-29-34(5)13-16;1-13-8-14(10-26-22(31)32-23(2,3)4)18(24)9-17(13)16-6-7-25-21-19(16)28-20(29-21)15-11-27-30(5)12-15;1-10-5-11(7-20)15(19)6-14(10)13-3-4-21-18-16(13)23-17(24-18)12-8-22-25(2)9-12;1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20;1-5-13-7(12)6-10-8(14-11-6)9(2,3)4;1-7-3-5(4-8)2-6-7/h8-13H,6-7H2,1-5H3,(H,28,30,31);6-9,11-12H,10H2,1-5H3,(H,26,31)(H,25,28,29);3-6,8-9H,7,20H2,1-2H3,(H,21,23,24);5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24);5H2,1-4H3;2-4H,1H3
InChIKeyJNGMKOVSINSGKI-UHFFFAOYSA-N
MW1915.15 g/mol
LogP17.56
Rot. Bonds19
About Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde
Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde (PubChem CID 158966452) has the molecular formula C99H111F4N27O10 and a molecular weight of 1915.15 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde.
Molecular Properties
| Compound Name | Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde |
|---|---|
| PubChem CID | 158966452 |
| Molecular Formula | C99H111F4N27O10 |
| Molecular Weight | 1915.15 g/mol |
| Exact Mass | 1913.89 |
| IUPAC Name | tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde |
| SMILES | CCOC(=O)c1noc(C(C)(C)C)n1.Cc1cc(CCC(=O)c2noc(C(C)(C)C)n2)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CN)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cn1cc(C=O)cn1 |
| InChI | InChI=1S/C26H26FN7O2.C23H25FN6O2.C18H17FN6.C18H23FN4O2.C9H14N2O3.C5H6N2O/c1-14-10-15(6-7-20(35)23-32-25(36-33-23)26(2,3)4)19(27)11-18(14)17-8-9-28-24-21(17)30-22(31-24)16-12-29-34(5)13-16;1-13-8-14(10-26-22(31)32-23(2,3)4)18(24)9-17(13)16-6-7-25-21-19(16)28-20(29-21)15-11-27-30(5)12-15;1-10-5-11(7-20)15(19)6-14(10)13-3-4-21-18-16(13)23-17(24-18)12-8-22-25(2)9-12;1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20;1-5-13-7(12)6-10-8(14-11-6)9(2,3)4;1-7-3-5(4-8)2-6-7/h8-13H,6-7H2,1-5H3,(H,28,30,31);6-9,11-12H,10H2,1-5H3,(H,26,31)(H,25,28,29);3-6,8-9H,7,20H2,1-2H3,(H,21,23,24);5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24);5H2,1-4H3;2-4H,1H3 |
| InChIKey | JNGMKOVSINSGKI-UHFFFAOYSA-N |
| XLogP | 17.56 |
| TPSA | 501.88 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1915.15 |
| LogP ≤ 5 | 17.56 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde?
The IUPAC name of Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde (CID 158966452) is tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde is CCOC(=O)c1noc(C(C)(C)C)n1.Cc1cc(CCC(=O)c2noc(C(C)(C)C)n2)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CN)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc(N)c1N.Cc1cc(CNC(=O)OC(C)(C)C)c(F)cc1-c1ccnc2nc(-c3cnn(C)c3)[nH]c12.Cn1cc(C=O)cn1.
What is the InChIKey of Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde?
The InChIKey is JNGMKOVSINSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2.C23H25FN6O2.C18H17FN6.C18H23FN4O2.C9H14N2O3.C5H6N2O/c1-14-10-15(6-7-20(35)23-32-25(36-33-23)26(2,3)4)19(27)11-18(14)17-8-9-28-24-21(17)30-22(31-24)16-12-29-34(5)13-16;1-13-8-14(10-26-22(31)32-23(2,3)4)18(24)9-17(13)16-6-7-25-21-19(16)28-20(29-21)15-11-27-30(5)12-15;1-10-5-11(7-20)15(19)6-14(10)13-3-4-21-18-16(13)23-17(24-18)12-8-22-25(2)9-12;1-10-7-11(9-23-17(24)25-18(2,3)4)14(19)8-13(10)12-5-6-22-16(21)15(12)20;1-5-13-7(12)6-10-8(14-11-6)9(2,3)4;1-7-3-5(4-8)2-6-7/h8-13H,6-7H2,1-5H3,(H,28,30,31);6-9,11-12H,10H2,1-5H3,(H,26,31)(H,25,28,29);3-6,8-9H,7,20H2,1-2H3,(H,21,23,24);5-8H,9,20H2,1-4H3,(H2,21,22)(H,23,24);5H2,1-4H3;2-4H,1H3.
What are the key properties of Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde?
Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde has a molecular weight of 1915.15 g/mol, XLogP of 17.56, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[[4-(2,3-diamino-4-pyridinyl)-2-fluoro-5-methylphenyl]methyl]carbamate;tert-butyl N-[[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]carbamate;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]propan-1-one;ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate;[2-fluoro-5-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanamine;1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 158966452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158966452 — identifiers, structure, computed properties (public domain)
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