(4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

C25H15F3N4O3 — CID 42554170

About (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

(4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (PubChem CID 42554170) has the molecular formula C25H15F3N4O3 and a molecular weight of 476.41 g/mol. Its IUPAC name is (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
• PubChem CID: 42554170
• Molecular Formula: C25H15F3N4O3
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.11
• IUPAC Name: (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
• SMILES: C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21
• InChI: InChI=1S/C25H15F3N4O3/c1-2-10-31-18-9-4-3-8-16(18)24(23(31)34)17(12-29)21(30)32(19-13-35-22(33)20(19)24)15-7-5-6-14(11-15)25(26,27)28/h1,3-9,11H,10,13,30H2/t24-/m0/s1
• InChIKey: OBSYNGDLTHYFLS-DEOSSOPVSA-N
• XLogP: 2.95
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?

The IUPAC name of (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (CID 42554170) is (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21.

What is the InChIKey of (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?

The InChIKey is OBSYNGDLTHYFLS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H15F3N4O3/c1-2-10-31-18-9-4-3-8-16(18)24(23(31)34)17(12-29)21(30)32(19-13-35-22(33)20(19)24)15-7-5-6-14(11-15)25(26,27)28/h1,3-9,11H,10,13,30H2/t24-/m0/s1.

What are the key properties of (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?

(4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile has a molecular weight of 476.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 42554170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).