N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C53H39Cl2F6N9O8 — CID 71769202

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 71769202) has the molecular formula C53H39Cl2F6N9O8 and a molecular weight of 1114.84 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• PubChem CID: 71769202
• Molecular Formula: C53H39Cl2F6N9O8
• Molecular Weight: 1114.84 g/mol
• Exact Mass: 1113.22
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• SMILES: C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
• InChI: InChI=1S/C22H17N3O5.C21H11ClF6N2O3.C10H11ClN4/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-11,13-14H,1-2H3;1-9H,(H2,29,30,31,32);3-5H,6H2,1-2H3/b17-13+;;14-8+
• InChIKey: JAWCLQFZEUNKGS-OXUDUSNRSA-N
• XLogP: 12.69
• TPSA: 223.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.84
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 71769202) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The InChIKey is JAWCLQFZEUNKGS-OXUDUSNRSA-N. The full InChI is InChI=1S/C22H17N3O5.C21H11ClF6N2O3.C10H11ClN4/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24;1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-11,13-14H,1-2H3;1-9H,(H2,29,30,31,32);3-5H,6H2,1-2H3/b17-13+;;14-8+.

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 1114.84 g/mol, XLogP of 12.69, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71769202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).