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

C27H23F3N6O4 — CID 155116020

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

(3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 155116020) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• PubChem CID: 155116020
• Molecular Formula: C27H23F3N6O4
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• SMILES: N#Cc1ccc(-n2nc3c(c2C(=O)NCC2CCO2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
• InChI: InChI=1S/C27H23F3N6O4/c28-27(29,30)14-40-17-2-3-19-16(9-17)5-7-26(19)10-20-22(24(37)34-26)23(25(38)33-13-18-6-8-39-18)36(35-20)21-4-1-15(11-31)12-32-21/h1-4,9,12,18H,5-8,10,13-14H2,(H,33,38)(H,34,37)/t18?,26-/m0/s1
• InChIKey: BJYVCUNMTLFHEF-IHZSNKTASA-N
• XLogP: 2.73
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 155116020) is (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is N#Cc1ccc(-n2nc3c(c2C(=O)NCC2CCO2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.

What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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 BJYVCUNMTLFHEF-IHZSNKTASA-N. The full InChI is InChI=1S/C27H23F3N6O4/c28-27(29,30)14-40-17-2-3-19-16(9-17)5-7-26(19)10-20-22(24(37)34-26)23(25(38)33-13-18-6-8-39-18)36(35-20)21-4-1-15(11-31)12-32-21/h1-4,9,12,18H,5-8,10,13-14H2,(H,33,38)(H,34,37)/t18?,26-/m0/s1.

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

(3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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 552.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-(oxetan-2-ylmethyl)-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 155116020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).