4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

C29H24F3N7O3 — CID 67127889

About 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid

4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (PubChem CID 67127889) has the molecular formula C29H24F3N7O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
• PubChem CID: 67127889
• Molecular Formula: C29H24F3N7O3
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.19
• IUPAC Name: 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CC5CC4CN5)c3)c2)cc1
• InChI: InChI=1S/C29H24F3N7O3/c30-29(31,32)19-6-8-33-24(10-19)38-25-13-20(36-27(40)16-1-3-17(4-2-16)28(41)42)12-23(37-25)18-5-7-34-26(9-18)39-15-21-11-22(39)14-35-21/h1-10,12-13,21-22,35H,11,14-15H2,(H,41,42)(H2,33,36,37,38,40)
• InChIKey: AUCSLUZCGICGQK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid (CID 67127889) is 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CC5CC4CN5)c3)c2)cc1.

What is the InChIKey of 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?

The InChIKey is AUCSLUZCGICGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O3/c30-29(31,32)19-6-8-33-24(10-19)38-25-13-20(36-27(40)16-1-3-17(4-2-16)28(41)42)12-23(37-25)18-5-7-34-26(9-18)39-15-21-11-22(39)14-35-21/h1-10,12-13,21-22,35H,11,14-15H2,(H,41,42)(H2,33,36,37,38,40).

What are the key properties of 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid?

4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 575.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-pyridinyl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67127889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).