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

C27H23F3N6O4 — CID 146606950

About (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606950) 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-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
• PubChem CID: 146606950
• Molecular Formula: C27H23F3N6O4
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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)NC2CC(O)C2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
• InChI: InChI=1S/C27H23F3N6O4/c28-27(29,30)13-40-18-2-3-19-15(7-18)5-6-26(19)10-20-22(24(38)34-26)23(25(39)33-16-8-17(37)9-16)36(35-20)21-4-1-14(11-31)12-32-21/h1-4,7,12,16-17,37H,5-6,8-10,13H2,(H,33,39)(H,34,38)/t16?,17?,26-/m0/s1
• InChIKey: YCAIOHLFXKNQLO-SGNKBIKVSA-N
• XLogP: 2.46
• TPSA: 142.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606950) is (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-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)NC2CC(O)C2)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-(3-hydroxycyclobutyl)-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 YCAIOHLFXKNQLO-SGNKBIKVSA-N. The full InChI is InChI=1S/C27H23F3N6O4/c28-27(29,30)13-40-18-2-3-19-15(7-18)5-6-26(19)10-20-22(24(38)34-26)23(25(39)33-16-8-17(37)9-16)36(35-20)21-4-1-14(11-31)12-32-21/h1-4,7,12,16-17,37H,5-6,8-10,13H2,(H,33,39)(H,34,38)/t16?,17?,26-/m0/s1.

What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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-(3-hydroxycyclobutyl)-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 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-hydroxycyclobutyl)-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 146606950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).