(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate

C68H60F8IN15O5 — CID 161019618

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate (PubChem CID 161019618) has the molecular formula C68H60F8IN15O5 and a molecular weight of 1446.22 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate
• PubChem CID: 161019618
• Molecular Formula: C68H60F8IN15O5
• Molecular Weight: 1446.22 g/mol
• Exact Mass: 1445.38
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(CC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1.Cc1cccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cn2)C3)c1I.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1nccn3c(C(F)(F)F)nnc13)C2
• InChI: InChI=1S/C24H19F4N7O.C24H22FN5O3.C20H19F3IN3O/c25-16-4-1-3-15(19(16)20-30-7-2-8-31-20)22(36)35-14-5-6-18(35)13(11-14)12-17-21-32-33-23(24(26,27)28)34(21)10-9-29-17;1-33-24(32)19-13-28-15(12-29-19)10-14-11-16-6-7-20(14)30(16)23(31)17-4-2-5-18(25)21(17)22-26-8-3-9-27-22;1-11-3-2-4-15(18(11)24)19(28)27-14-5-6-16(27)12(7-14)8-17-25-9-13(10-26-17)20(21,22)23/h1-4,7-10,13-14,18H,5-6,11-12H2;2-5,8-9,12-14,16,20H,6-7,10-11H2,1H3;2-4,9-10,12,14,16H,5-8H2,1H3
• InChIKey: TYEQBSVSCNODQV-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 233.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.22
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate (CID 161019618) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate is COC(=O)c1cnc(CC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1.Cc1cccc(C(=O)N2C3CCC2C(Cc2ncc(C(F)(F)F)cn2)C3)c1I.O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Cc1nccn3c(C(F)(F)F)nnc13)C2.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate?

The InChIKey is TYEQBSVSCNODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O.C24H22FN5O3.C20H19F3IN3O/c25-16-4-1-3-15(19(16)20-30-7-2-8-31-20)22(36)35-14-5-6-18(35)13(11-14)12-17-21-32-33-23(24(26,27)28)34(21)10-9-29-17;1-33-24(32)19-13-28-15(12-29-19)10-14-11-16-6-7-20(14)30(16)23(31)17-4-2-5-18(25)21(17)22-26-8-3-9-27-22;1-11-3-2-4-15(18(11)24)19(28)27-14-5-6-16(27)12(7-14)8-17-25-9-13(10-26-17)20(21,22)23/h1-4,7-10,13-14,18H,5-6,11-12H2;2-5,8-9,12-14,16,20H,6-7,10-11H2,1H3;2-4,9-10,12,14,16H,5-8H2,1H3.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate has a molecular weight of 1446.22 g/mol, XLogP of 11.71, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-iodo-3-methylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;methyl 5-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyrazine-2-carboxylate is sourced from PubChem (CID 161019618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).