5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C28H24F3N7 — CID 153321504

About 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 153321504) has the molecular formula C28H24F3N7 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 153321504
• Molecular Formula: C28H24F3N7
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.20
• IUPAC Name: 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5cnc(N)cc5C(F)(F)F)ccc4ncc3n12
• InChI: InChI=1S/C28H24F3N7/c1-15-35-36-26-37(15)23-14-33-22-10-5-16(20-13-34-24(32)12-21(20)28(29,30)31)11-19(22)25(23)38(26)18-8-6-17(7-9-18)27(2,3)4/h5-14H,1-4H3,(H2,32,34)
• InChIKey: DFDMLNGNKAKNFE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 153321504) is 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine is Cc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5cnc(N)cc5C(F)(F)F)ccc4ncc3n12.

What is the InChIKey of 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DFDMLNGNKAKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7/c1-15-35-36-26-37(15)23-14-33-22-10-5-16(20-13-34-24(32)12-21(20)28(29,30)31)11-19(22)25(23)38(26)18-8-6-17(7-9-18)27(2,3)4/h5-14H,1-4H3,(H2,32,34).

What are the key properties of 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?

5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 515.54 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 153321504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).