7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C40H29F9N12 — CID 162609664

About 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 162609664) has the molecular formula C40H29F9N12 and a molecular weight of 848.74 g/mol. Its IUPAC name is 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 162609664
• Molecular Formula: C40H29F9N12
• Molecular Weight: 848.74 g/mol
• Exact Mass: 848.25
• IUPAC Name: 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: CCc1nc2c(-c3cc(C)nc(C(F)(F)F)c3)c(-c3cccc(CCc4nc5c(-c6cc(C)nc(C(F)(F)F)c6)c(-c6ccc(F)cc6F)nc(N)n5n4)c3F)nc(N)n2n1
• InChI: InChI=1S/C40H29F9N12/c1-4-28-54-35-31(21-13-18(3)53-27(15-21)40(47,48)49)34(57-38(51)60(35)58-28)24-7-5-6-19(32(24)43)8-11-29-55-36-30(20-12-17(2)52-26(14-20)39(44,45)46)33(56-37(50)61(36)59-29)23-10-9-22(41)16-25(23)42/h5-7,9-10,12-16H,4,8,11H2,1-3H3,(H2,50,56)(H2,51,57)
• InChIKey: YEMPMWOXJMGFNM-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 163.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.74
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 162609664) is 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is CCc1nc2c(-c3cc(C)nc(C(F)(F)F)c3)c(-c3cccc(CCc4nc5c(-c6cc(C)nc(C(F)(F)F)c6)c(-c6ccc(F)cc6F)nc(N)n5n4)c3F)nc(N)n2n1.

What is the InChIKey of 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is YEMPMWOXJMGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F9N12/c1-4-28-54-35-31(21-13-18(3)53-27(15-21)40(47,48)49)34(57-38(51)60(35)58-28)24-7-5-6-19(32(24)43)8-11-29-55-36-30(20-12-17(2)52-26(14-20)39(44,45)46)33(56-37(50)61(36)59-29)23-10-9-22(41)16-25(23)42/h5-7,9-10,12-16H,4,8,11H2,1-3H3,(H2,50,56)(H2,51,57).

What are the key properties of 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 848.74 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[5-amino-7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-fluorophenyl]-2-ethyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 162609664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).