4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]

C27H28FN4O+ — CID 170176321

About 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]

4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium] (PubChem CID 170176321) has the molecular formula C27H28FN4O+ and a molecular weight of 443.55 g/mol. Its IUPAC name is 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium].

Molecular Properties

• Compound Name: 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]
• PubChem CID: 170176321
• Molecular Formula: C27H28FN4O+
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(OC)c3c1C=C[N+]31C=C1)CNCC2
• InChI: InChI=1S/C27H28FN4O/c1-4-17-7-6-8-18(5-2)25(17)31-26(20-16-29-11-9-22(20)30-31)24-19-10-12-32(13-14-32)27(19)23(33-3)15-21(24)28/h6-8,10,12-15,29H,4-5,9,11,16H2,1-3H3/q+1
• InChIKey: IUMFNXRSNYDUON-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]?

The IUPAC name of 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium] (CID 170176321) is 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium].

What is the SMILES notation for 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]?

The canonical SMILES for 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium] is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(OC)c3c1C=C[N+]31C=C1)CNCC2.

What is the InChIKey of 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]?

The InChIKey is IUMFNXRSNYDUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN4O/c1-4-17-7-6-8-18(5-2)25(17)31-26(20-16-29-11-9-22(20)30-31)24-19-10-12-32(13-14-32)27(19)23(33-3)15-21(24)28/h6-8,10,12-15,29H,4-5,9,11,16H2,1-3H3/q+1.

What are the key properties of 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium]?

4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium] has a molecular weight of 443.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[2-(2,6-diethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5'-fluoro-7'-methoxyspiro[azirin-1-ium-1,1'-indol-1-ium] is sourced from PubChem (CID 170176321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).