acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid

C70H72Cl6F9N18O14PS3 — CID 158295797

About acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid

acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid (PubChem CID 158295797) has the molecular formula C70H72Cl6F9N18O14PS3 and a molecular weight of 1900.33 g/mol. Its IUPAC name is acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid.

Molecular Properties

• Compound Name: acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid
• PubChem CID: 158295797
• Molecular Formula: C70H72Cl6F9N18O14PS3
• Molecular Weight: 1900.33 g/mol
• Exact Mass: 1896.24
• IUPAC Name: acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid
• SMILES: C.C.C.C.CC(=O)NCC(=O)c1cc(C(=O)C[C@H](C)c2ncc(C(=O)Cc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(=O)NN.C[C@@H](N)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1nnc(-c2cc(C(=O)C[C@H](C)c3ncc(C(=O)Cc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)o1.O=C(O)c1cc(C(=O)O)ncn1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C23H19ClF3N5O4S.C22H16ClF3N6O3S.C13H11ClF3N3OS.C6H4N2O4.C2H6N2O.4CH4.Cl3OP/c1-11(3-18(34)16-6-17(32-10-31-16)20(36)8-28-12(2)33)22-30-9-21(37-22)19(35)5-13-4-14(23(25,26)27)15(24)7-29-13;1-10(3-17(33)15-6-16(30-9-29-15)20-32-31-11(2)35-20)21-28-8-19(36-21)18(34)5-12-4-13(22(24,25)26)14(23)7-27-12;1-6(18)12-20-5-11(22-12)10(21)3-7-2-8(13(15,16)17)9(14)4-19-7;9-5(10)3-1-4(6(11)12)8-2-7-3;1-2(5)4-3;;;;;1-5(2,3)4/h4,6-7,9-11H,3,5,8H2,1-2H3,(H,28,33);4,6-10H,3,5H2,1-2H3;2,4-6H,3,18H2,1H3;1-2H,(H,9,10)(H,11,12);3H2,1H3,(H,4,5);4*1H4;/t11-;10-;6-;;;;;;;/m001......./s1
• InChIKey: GLWVNAZARPHYQT-MKEZXKQZSA-N
• XLogP: 17.16
• TPSA: 497.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.33
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid?

The IUPAC name of acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid (CID 158295797) is acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid.

What is the SMILES notation for acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid?

The canonical SMILES for acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid is C.C.C.C.CC(=O)NCC(=O)c1cc(C(=O)C[C@H](C)c2ncc(C(=O)Cc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.CC(=O)NN.C[C@@H](N)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.Cc1nnc(-c2cc(C(=O)C[C@H](C)c3ncc(C(=O)Cc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)o1.O=C(O)c1cc(C(=O)O)ncn1.O=P(Cl)(Cl)Cl.

What is the InChIKey of acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid?

The InChIKey is GLWVNAZARPHYQT-MKEZXKQZSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4S.C22H16ClF3N6O3S.C13H11ClF3N3OS.C6H4N2O4.C2H6N2O.4CH4.Cl3OP/c1-11(3-18(34)16-6-17(32-10-31-16)20(36)8-28-12(2)33)22-30-9-21(37-22)19(35)5-13-4-14(23(25,26)27)15(24)7-29-13;1-10(3-17(33)15-6-16(30-9-29-15)20-32-31-11(2)35-20)21-28-8-19(36-21)18(34)5-12-4-13(22(24,25)26)14(23)7-27-12;1-6(18)12-20-5-11(22-12)10(21)3-7-2-8(13(15,16)17)9(14)4-19-7;9-5(10)3-1-4(6(11)12)8-2-7-3;1-2(5)4-3;;;;;1-5(2,3)4/h4,6-7,9-11H,3,5,8H2,1-2H3,(H,28,33);4,6-10H,3,5H2,1-2H3;2,4-6H,3,18H2,1H3;1-2H,(H,9,10)(H,11,12);3H2,1H3,(H,4,5);4*1H4;/t11-;10-;6-;;;;;;;/m001......./s1.

What are the key properties of acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid?

acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid has a molecular weight of 1900.33 g/mol, XLogP of 17.16, 24 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetohydrazide;1-[2-[(1R)-1-aminoethyl]-1,3-thiazol-5-yl]-2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]ethanone;N-[2-[6-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]-2-oxoethyl]acetamide;(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]butan-1-one;methane;phosphoryl trichloride;pyrimidine-4,6-dicarboxylic acid is sourced from PubChem (CID 158295797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).