acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate

C97H94F12N24O13 — CID 158008682

About acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate

acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate (PubChem CID 158008682) has the molecular formula C97H94F12N24O13 and a molecular weight of 2031.95 g/mol. Its IUPAC name is acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate.

Molecular Properties

• Compound Name: acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate
• PubChem CID: 158008682
• Molecular Formula: C97H94F12N24O13
• Molecular Weight: 2031.95 g/mol
• Exact Mass: 2030.72
• IUPAC Name: acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate
• SMILES: CC(=O)O.COC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.COc1cc(CO)ccc1C/N=C/N(C)C.COc1cc(CO)ccc1Cn1cnnc1Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NN)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.NN.O
• InChI: InChI=1S/C34H28F4N8O3.C25H19F4N5O3.C24H19F4N7O2.C12H18N2O2.C2H4O2.H4N2.H2O/c1-45-11-10-27(44-45)23-13-24(26(35)14-25(23)34(36,37)38)33(48)41-28-16-39-30(42-32(28)21-6-4-3-5-7-21)15-31-43-40-19-46(31)17-22-9-8-20(18-47)12-29(22)49-2;1-34-9-8-19(33-34)15-10-16(18(26)11-17(15)25(27,28)29)24(36)31-20-13-30-21(12-22(35)37-2)32-23(20)14-6-4-3-5-7-14;1-35-8-7-18(34-35)14-9-15(17(25)10-16(14)24(26,27)28)23(37)31-19-12-30-20(11-21(36)33-29)32-22(19)13-5-3-2-4-6-13;1-14(2)9-13-7-11-5-4-10(8-15)6-12(11)16-3;1-2(3)4;1-2;/h3-14,16,19,47H,15,17-18H2,1-2H3,(H,41,48);3-11,13H,12H2,1-2H3,(H,31,36);2-10,12H,11,29H2,1H3,(H,31,37)(H,33,36);4-6,9,15H,7-8H2,1-3H3;1H3,(H,3,4);1-2H2;1H2/b;;;13-9+
• InChIKey: JSLUDDAJGAQPOZ-ANLFTDEQSA-N
• XLogP: 13.20
• TPSA: 525.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.95
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate?

The IUPAC name of acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate (CID 158008682) is acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate.

What is the SMILES notation for acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate?

The canonical SMILES for acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate is CC(=O)O.COC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.COc1cc(CO)ccc1C/N=C/N(C)C.COc1cc(CO)ccc1Cn1cnnc1Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(=O)NN)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.NN.O.

What is the InChIKey of acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate?

The InChIKey is JSLUDDAJGAQPOZ-ANLFTDEQSA-N. The full InChI is InChI=1S/C34H28F4N8O3.C25H19F4N5O3.C24H19F4N7O2.C12H18N2O2.C2H4O2.H4N2.H2O/c1-45-11-10-27(44-45)23-13-24(26(35)14-25(23)34(36,37)38)33(48)41-28-16-39-30(42-32(28)21-6-4-3-5-7-21)15-31-43-40-19-46(31)17-22-9-8-20(18-47)12-29(22)49-2;1-34-9-8-19(33-34)15-10-16(18(26)11-17(15)25(27,28)29)24(36)31-20-13-30-21(12-22(35)37-2)32-23(20)14-6-4-3-5-7-14;1-35-8-7-18(34-35)14-9-15(17(25)10-16(14)24(26,27)28)23(37)31-19-12-30-20(11-21(36)33-29)32-22(19)13-5-3-2-4-6-13;1-14(2)9-13-7-11-5-4-10(8-15)6-12(11)16-3;1-2(3)4;1-2;/h3-14,16,19,47H,15,17-18H2,1-2H3,(H,41,48);3-11,13H,12H2,1-2H3,(H,31,36);2-10,12H,11,29H2,1H3,(H,31,37)(H,33,36);4-6,9,15H,7-8H2,1-3H3;1H3,(H,3,4);1-2H2;1H2/b;;;13-9+;;;.

What are the key properties of acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate?

acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate has a molecular weight of 2031.95 g/mol, XLogP of 13.20, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate is sourced from PubChem (CID 158008682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).