C108H107F2N37O4 — CID 158794198
N-[[6-[4-(1-fluoroethyl)-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;N-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1R)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide (PubChem CID 158794198) has the molecular formula C108H107F2N37O4 and a molecular weight of 2025.29 g/mol. Its IUPAC name is N-[[6-[4-(1-fluoroethyl)-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;N-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1R)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide.
| Compound Name | N-[[6-[4-(1-fluoroethyl)-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;N-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1R)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 158794198 |
| Molecular Formula | C108H107F2N37O4 |
| Molecular Weight | 2025.29 g/mol |
| Exact Mass | 2023.93 |
| IUPAC Name | N-[[6-[4-(1-fluoroethyl)-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;N-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propyl]-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]pyridine-2-carboxamide;5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1R)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]pyridine-2-carboxamide |
| SMILES | CC[C@@H](NC(=O)c1ccc(-c2nc(C)cc(Cc3cc(C)[nH]n3)n2)cn1)c1ccc(-n2cc(F)cn2)nc1.Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3ccc(-n4cc(C(C)F)c(C)n4)nc3)nc2)n1.Cc1cnn(-c2ccc([C@@H](C)NC(=O)c3ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn3)cn2)c1.Cc1cnn(-c2cnc([C@H](C)NC(=O)c3ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn3)cn2)c1 |
| InChI | InChI=1S/C28H28FN9O.C27H26FN9O.C27H27N9O.C26H26N10O/c1-16-9-22(11-23-10-17(2)35-36-23)34-27(33-16)21-6-7-25(30-14-21)28(39)32-13-20-5-8-26(31-12-20)38-15-24(18(3)29)19(4)37-38;1-4-23(18-6-8-25(30-12-18)37-15-20(28)14-31-37)34-27(38)24-7-5-19(13-29-24)26-32-16(2)9-21(33-26)11-22-10-17(3)35-36-22;1-16-12-30-36(15-16)25-8-6-20(13-29-25)19(4)32-27(37)24-7-5-21(14-28-24)26-31-17(2)9-22(33-26)11-23-10-18(3)34-35-23;1-15-10-30-36(14-15)24-13-28-23(12-29-24)18(4)32-26(37)22-6-5-19(11-27-22)25-31-16(2)7-20(33-25)9-21-8-17(3)34-35-21/h5-10,12,14-15,18H,11,13H2,1-4H3,(H,32,39)(H,35,36);5-10,12-15,23H,4,11H2,1-3H3,(H,34,38)(H,35,36);5-10,12-15,19H,11H2,1-4H3,(H,32,37)(H,34,35);5-8,10-14,18H,9H2,1-4H3,(H,32,37)(H,34,35)/t;23-;19-;18-/m.110/s1 |
| InChIKey | ISQVTBQGEYSZLA-OLVWOWIRSA-N |
| XLogP | 15.48 |
| TPSA | 521.53 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2025.29 |
| LogP ≤ 5 | 15.48 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 33 |