4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
C103H136F2N20O13S5 — CID 158800123
Data last refreshed: (MolForge compound catalog, from PubChem)
About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 158800123) has the molecular formula C103H136F2N20O13S5 and a molecular weight of 2060.68 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide |
|---|---|
| PubChem CID | 158800123 |
| Molecular Formula | C103H136F2N20O13S5 |
| Molecular Weight | 2060.68 g/mol |
| Exact Mass | 2058.92 |
| IUPAC Name | 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide |
| SMILES | CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2C3CCC2CC3)cn1.C[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCS(=O)(=O)CC2)sc1-c1cnc(NC(C)(C)C)cc1C(F)F.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2CC[C@@H](O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(N[C@H](C)C2CC2)ncc1-c1sc(C(=O)N[C@@H]2CCC[C@H]2O)nc1C(=O)N1C2CCC1CC2 |
| InChI | InChI=1S/C27H35N5O3S.C26H35N5O3S.C25H33F2N5O4S2.C25H33N5O3S/c1-14-12-22(29-15(2)16-6-7-16)28-13-19(14)24-23(27(35)32-17-8-9-18(32)11-10-17)31-26(36-24)25(34)30-20-4-3-5-21(20)33;1-4-15(3)28-21-12-14(2)18(13-27-21)23-22(26(34)31-16-8-9-17(31)11-10-16)30-25(35-23)24(33)29-19-6-5-7-20(19)32;1-14-6-5-9-32(14)24(34)19-20(17-13-28-18(31-25(2,3)4)12-16(17)21(26)27)37-23(30-19)22(33)29-15-7-10-38(35,36)11-8-15;1-13(2)27-20-10-14(3)19(12-26-20)22-21(25(33)30-16-5-6-17(30)8-7-16)29-24(34-22)23(32)28-15-4-9-18(31)11-15/h12-13,15-18,20-21,33H,3-11H2,1-2H3,(H,28,29)(H,30,34);12-13,15-17,19-20,32H,4-11H2,1-3H3,(H,27,28)(H,29,33);12-15,21H,5-11H2,1-4H3,(H,28,31)(H,29,33);10,12-13,15-18,31H,4-9,11H2,1-3H3,(H,26,27)(H,28,32)/t15-,17?,18?,20-,21-;15-,16?,17?,19-,20-;14-;15-,16?,17?,18-/m1101/s1 |
| InChIKey | ITJLFAYUUMYVRU-BLSWHDJLSA-N |
| XLogP | 16.30 |
| TPSA | 443.71 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2060.68 |
| LogP ≤ 5 | 16.30 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 29 |
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Sources
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