2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C28H26F6N4O3 — CID 158178093

About 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158178093) has the molecular formula C28H26F6N4O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 158178093
• Molecular Formula: C28H26F6N4O3
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4cncc(CCC5CCCC5)c4)c3)cc21
• InChI: InChI=1S/C24H26N4O.C4F6O2/c29-24-20-13-23(28-21(20)8-10-27-24)18-7-9-26-22(12-18)19-11-17(14-25-15-19)6-5-16-3-1-2-4-16;5-3(6,7)1(11)2(12)4(8,9)10/h7,9,11-16,28H,1-6,8,10H2,(H,27,29)
• InChIKey: FYFYKJKCYOEDQC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158178093) is 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4cncc(CCC5CCCC5)c4)c3)cc21.

What is the InChIKey of 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is FYFYKJKCYOEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.C4F6O2/c29-24-20-13-23(28-21(20)8-10-27-24)18-7-9-26-22(12-18)19-11-17(14-25-15-19)6-5-16-3-1-2-4-16;5-3(6,7)1(11)2(12)4(8,9)10/h7,9,11-16,28H,1-6,8,10H2,(H,27,29);.

What are the key properties of 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 580.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158178093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).