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

C25H21F3N6O3 — CID 148523038

About (3S)-N-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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 148523038) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is (3S)-N-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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: 148523038
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: (3S)-N-(cyanomethyl)-2'-(5-methyl-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: Cc1ccc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
• InChI: InChI=1S/C25H21F3N6O3/c1-14-2-5-19(31-12-14)34-21(23(36)30-9-8-29)20-18(33-34)11-24(32-22(20)35)7-6-15-10-16(3-4-17(15)24)37-13-25(26,27)28/h2-5,10,12H,6-7,9,11,13H2,1H3,(H,30,36)(H,32,35)/t24-/m0/s1
• InChIKey: MOUBTGAMXBXIJO-DEOSSOPVSA-N
• XLogP: 2.90
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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 148523038) is (3S)-N-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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 Cc1ccc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.

What is the InChIKey of (3S)-N-(cyanomethyl)-2'-(5-methyl-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 MOUBTGAMXBXIJO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-14-2-5-19(31-12-14)34-21(23(36)30-9-8-29)20-18(33-34)11-24(32-22(20)35)7-6-15-10-16(3-4-17(15)24)37-13-25(26,27)28/h2-5,10,12H,6-7,9,11,13H2,1H3,(H,30,36)(H,32,35)/t24-/m0/s1.

What are the key properties of (3S)-N-(cyanomethyl)-2'-(5-methyl-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-(cyanomethyl)-2'-(5-methyl-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 510.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(cyanomethyl)-2'-(5-methyl-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 148523038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).