ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C80H77BF12N16O8S3 — CID 161554858

About ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 161554858) has the molecular formula C80H77BF12N16O8S3 and a molecular weight of 1725.60 g/mol. Its IUPAC name is ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 161554858
• Molecular Formula: C80H77BF12N16O8S3
• Molecular Weight: 1725.60 g/mol
• Exact Mass: 1724.52
• IUPAC Name: ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)NC(=O)C3=CC(=NC=C3)C(F)(F)F)C.CCCC1=NC2=NC(=C(C=C2C=N1)C3=C(C=CC(=C3)NC(=O)C4=CC(=NC=C4)C(F)(F)F)C)C.CCN.CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=C(N=C4C(=C3)C=NC(=N4)SC)C.CC1=C(C=C2C=NC(=NC2=N1)SC)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H22F3N5O.C23H18F3N5OS.C20H22BF3N2O3.C10H8F3N3O3S2.C2H7N/c1-4-5-22-30-13-17-10-20(15(3)31-23(17)33-22)19-12-18(7-6-14(19)2)32-24(34)16-8-9-29-21(11-16)25(26,27)28;1-12-4-5-16(30-21(32)14-6-7-27-19(9-14)23(24,25)26)10-17(12)18-8-15-11-28-22(33-3)31-20(15)29-13(18)2;1-12-6-7-14(11-15(12)21-28-18(2,3)19(4,5)29-21)26-17(27)13-8-9-25-16(10-13)20(22,23)24;1-5-7(19-21(17,18)10(11,12)13)3-6-4-14-9(20-2)16-8(6)15-5;1-2-3/h6-13H,4-5H2,1-3H3,(H,32,34);4-11H,1-3H3,(H,30,32);6-11H,1-5H3,(H,26,27);3-4H,1-2H3;2-3H2,1H3
• InChIKey: WNPHICXRGOPOCU-UHFFFAOYSA-N
• XLogP: —
• TPSA: 389.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: 2440

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1725.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 161554858) is ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)NC(=O)C3=CC(=NC=C3)C(F)(F)F)C.CCCC1=NC2=NC(=C(C=C2C=N1)C3=C(C=CC(=C3)NC(=O)C4=CC(=NC=C4)C(F)(F)F)C)C.CCN.CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)C(F)(F)F)C3=C(N=C4C(=C3)C=NC(=N4)SC)C.CC1=C(C=C2C=NC(=NC2=N1)SC)OS(=O)(=O)C(F)(F)F.

What is the InChIKey of ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is WNPHICXRGOPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O.C23H18F3N5OS.C20H22BF3N2O3.C10H8F3N3O3S2.C2H7N/c1-4-5-22-30-13-17-10-20(15(3)31-23(17)33-22)19-12-18(7-6-14(19)2)32-24(34)16-8-9-29-21(11-16)25(26,27)28;1-12-4-5-16(30-21(32)14-6-7-27-19(9-14)23(24,25)26)10-17(12)18-8-15-11-28-22(33-3)31-20(15)29-13(18)2;1-12-6-7-14(11-15(12)21-28-18(2,3)19(4,5)29-21)26-17(27)13-8-9-25-16(10-13)20(22,23)24;1-5-7(19-21(17,18)10(11,12)13)3-6-4-14-9(20-2)16-8(6)15-5;1-2-3/h6-13H,4-5H2,1-3H3,(H,32,34);4-11H,1-3H3,(H,30,32);6-11H,1-5H3,(H,26,27);3-4H,1-2H3;2-3H2,1H3.

What are the key properties of ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1725.60 g/mol, XLogP of not available, 15 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for ethanamine;N-[4-methyl-3-(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(7-methyl-2-propylpyrido[2,3-d]pyrimidin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;(7-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 161554858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).