2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C28H38FN3O — CID 145065306

About 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 145065306) has the molecular formula C28H38FN3O and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 145065306
• Molecular Formula: C28H38FN3O
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.30
• IUPAC Name: 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cc5cc(F)ncc5n4)CCC32)C1
• InChI: InChI=1S/C28H38FN3O/c1-17-8-10-27(2)19(12-17)4-5-20-21-6-7-23(28(21,3)11-9-22(20)27)25(33)16-32-15-18-13-26(29)30-14-24(18)31-32/h13-15,17,19-23H,4-12,16H2,1-3H3
• InChIKey: FYOTXOYDQQKZPY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The IUPAC name of 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 145065306) is 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

What is the SMILES notation for 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The canonical SMILES for 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC1CCC2(C)C(CCC3C2CCC2(C)C(C(=O)Cn4cc5cc(F)ncc5n4)CCC32)C1.

What is the InChIKey of 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The InChIKey is FYOTXOYDQQKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O/c1-17-8-10-27(2)19(12-17)4-5-20-21-6-7-23(28(21,3)11-9-22(20)27)25(33)16-32-15-18-13-26(29)30-14-24(18)31-32/h13-15,17,19-23H,4-12,16H2,1-3H3.

What are the key properties of 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 451.63 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 145065306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).