7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C129H106F2N34O19S4 — CID 157321672

IUPAC7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(C)c4C)n3nccc3n2)ccc1F.[C-]#[N+]c1cc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(C)=O)ccc54)n4ncnc4n3)cc2s1
InChIInChI=1S/C28H21N7O3S.C26H24FN5O4S.C25H21FN6O5S.C25H20N8O4.C25H20N8O3S/c1-15(36)17-5-7-20-18(10-17)6-8-21(20)33-27(38)23-12-22(34-28-31-14-32-35(23)28)26(37)30-13-16-3-4-19-11-25(29-2)39-24(19)9-16;1-14-4-6-18-21(13-37(35,36)24(18)16(14)3)31-26(34)22-11-20(30-23-8-9-29-32(22)23)25(33)28-12-17-5-7-19(27)15(2)10-17;1-13-7-15(3-6-18(13)26)10-27-23(34)19-9-21(32-25(31-19)28-12-29-32)24(35)30-20-11-38(36,37)22-8-16(14(2)33)4-5-17(20)22;2*1-13(34)15-3-5-17-16(9-15)4-7-18(17)29-24(36)22-10-21(30-25-27-12-28-33(22)25)23(35)26-11-14-2-6-19-20(8-14)32-37-31-19/h3-5,7,9-12,14,21H,6,8,13H2,1H3,(H,30,37)(H,33,38);4-11,21H,12-13H2,1-3H3,(H,28,33)(H,31,34);3-9,12,20H,10-11H2,1-2H3,(H,27,34)(H,30,35);2*2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,26,35)(H,29,36)/t21-;;;2*18-/m0..00/s1
InChIKeyBEFUUABEJJIOAY-PSOUIIMBSA-N
MW2602.75 g/mol
LogP14.27
Rot. Bonds29

About 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 157321672) has the molecular formula C129H106F2N34O19S4 and a molecular weight of 2602.75 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID157321672
Molecular FormulaC129H106F2N34O19S4
Molecular Weight2602.75 g/mol
Exact Mass2600.72
IUPAC Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(C)c4C)n3nccc3n2)ccc1F.[C-]#[N+]c1cc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(C)=O)ccc54)n4ncnc4n3)cc2s1
InChIInChI=1S/C28H21N7O3S.C26H24FN5O4S.C25H21FN6O5S.C25H20N8O4.C25H20N8O3S/c1-15(36)17-5-7-20-18(10-17)6-8-21(20)33-27(38)23-12-22(34-28-31-14-32-35(23)28)26(37)30-13-16-3-4-19-11-25(29-2)39-24(19)9-16;1-14-4-6-18-21(13-37(35,36)24(18)16(14)3)31-26(34)22-11-20(30-23-8-9-29-32(22)23)25(33)28-12-17-5-7-19(27)15(2)10-17;1-13-7-15(3-6-18(13)26)10-27-23(34)19-9-21(32-25(31-19)28-12-29-32)24(35)30-20-11-38(36,37)22-8-16(14(2)33)4-5-17(20)22;2*1-13(34)15-3-5-17-16(9-15)4-7-18(17)29-24(36)22-10-21(30-25-27-12-28-33(22)25)23(35)26-11-14-2-6-19-20(8-14)32-37-31-19/h3-5,7,9-12,14,21H,6,8,13H2,1H3,(H,30,37)(H,33,38);4-11,21H,12-13H2,1-3H3,(H,28,33)(H,31,34);3-9,12,20H,10-11H2,1-2H3,(H,27,34)(H,30,35);2*2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,26,35)(H,29,36)/t21-;;;2*18-/m0..00/s1
InChIKeyBEFUUABEJJIOAY-PSOUIIMBSA-N
XLogP14.27
TPSA699.13 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds29
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002602.75
LogP ≤ 514.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 157321672) is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12.CC(=O)c1ccc2c(c1)S(=O)(=O)CC2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(C)c4C)n3nccc3n2)ccc1F.[C-]#[N+]c1cc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(C)=O)ccc54)n4ncnc4n3)cc2s1.
What is the InChIKey of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is BEFUUABEJJIOAY-PSOUIIMBSA-N. The full InChI is InChI=1S/C28H21N7O3S.C26H24FN5O4S.C25H21FN6O5S.C25H20N8O4.C25H20N8O3S/c1-15(36)17-5-7-20-18(10-17)6-8-21(20)33-27(38)23-12-22(34-28-31-14-32-35(23)28)26(37)30-13-16-3-4-19-11-25(29-2)39-24(19)9-16;1-14-4-6-18-21(13-37(35,36)24(18)16(14)3)31-26(34)22-11-20(30-23-8-9-29-32(22)23)25(33)28-12-17-5-7-19(27)15(2)10-17;1-13-7-15(3-6-18(13)26)10-27-23(34)19-9-21(32-25(31-19)28-12-29-32)24(35)30-20-11-38(36,37)22-8-16(14(2)33)4-5-17(20)22;2*1-13(34)15-3-5-17-16(9-15)4-7-18(17)29-24(36)22-10-21(30-25-27-12-28-33(22)25)23(35)26-11-14-2-6-19-20(8-14)32-37-31-19/h3-5,7,9-12,14,21H,6,8,13H2,1H3,(H,30,37)(H,33,38);4-11,21H,12-13H2,1-3H3,(H,28,33)(H,31,34);3-9,12,20H,10-11H2,1-2H3,(H,27,34)(H,30,35);2*2-3,5-6,8-10,12,18H,4,7,11H2,1H3,(H,26,35)(H,29,36)/t21-;;;2*18-/m0..00/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 2602.75 g/mol, XLogP of 14.27, 29 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-isocyano-1-benzothiophen-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6-acetyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 157321672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).