(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C28H26F3N7O4 — CID 146606848

About (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606848) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• PubChem CID: 146606848
• Molecular Formula: C28H26F3N7O4
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.20
• IUPAC Name: (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• SMILES: CC(C)(CNC(=O)c1c2c(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O)C(N)=O
• InChI: InChI=1S/C28H26F3N7O4/c1-26(2,25(33)41)13-35-24(40)22-21-19(37-38(22)20-6-3-15(11-32)12-34-20)10-27(36-23(21)39)8-7-16-9-17(4-5-18(16)27)42-14-28(29,30)31/h3-6,9,12H,7-8,10,13-14H2,1-2H3,(H2,33,41)(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: COQQNAGXGMCRJP-MHZLTWQESA-N
• XLogP: 2.45
• TPSA: 165.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The IUPAC name of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606848) is (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

What is the SMILES notation for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The canonical SMILES for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is CC(C)(CNC(=O)c1c2c(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O)C(N)=O.

What is the InChIKey of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

The InChIKey is COQQNAGXGMCRJP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-26(2,25(33)41)13-35-24(40)22-21-19(37-38(22)20-6-3-15(11-32)12-34-20)10-27(36-23(21)39)8-7-16-9-17(4-5-18(16)27)42-14-28(29,30)31/h3-6,9,12H,7-8,10,13-14H2,1-2H3,(H2,33,41)(H,35,40)(H,36,39)/t27-/m0/s1.

What are the key properties of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?

(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146606848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).