4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole

C26H24F6N4 — CID 143779122

About 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole

4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole (PubChem CID 143779122) has the molecular formula C26H24F6N4 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole.

Molecular Properties

• Compound Name: 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole
• PubChem CID: 143779122
• Molecular Formula: C26H24F6N4
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.19
• IUPAC Name: 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole
• SMILES: CCc1c[nH]c2ccccc12.Nc1c(C(F)(F)F)cc(Nc2ccnc3c2CCC3)cc1C(F)(F)F
• InChI: InChI=1S/C16H13F6N3.C10H11N/c17-15(18,19)10-6-8(7-11(14(10)23)16(20,21)22)25-13-4-5-24-12-3-1-2-9(12)13;1-2-8-7-11-10-6-4-3-5-9(8)10/h4-7H,1-3,23H2,(H,24,25);3-7,11H,2H2,1H3
• InChIKey: IQTXCEGAZYPNOA-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 66.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole?

The IUPAC name of 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole (CID 143779122) is 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole.

What is the SMILES notation for 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole?

The canonical SMILES for 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole is CCc1c[nH]c2ccccc12.Nc1c(C(F)(F)F)cc(Nc2ccnc3c2CCC3)cc1C(F)(F)F.

What is the InChIKey of 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole?

The InChIKey is IQTXCEGAZYPNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3.C10H11N/c17-15(18,19)10-6-8(7-11(14(10)23)16(20,21)22)25-13-4-5-24-12-3-1-2-9(12)13;1-2-8-7-11-10-6-4-3-5-9(8)10/h4-7H,1-3,23H2,(H,24,25);3-7,11H,2H2,1H3.

What are the key properties of 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole?

4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole has a molecular weight of 506.49 g/mol, XLogP of 7.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-2,6-bis(trifluoromethyl)benzene-1,4-diamine;3-ethyl-1H-indole is sourced from PubChem (CID 143779122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).