6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile

C29H26F3N5O5 — CID 161107026

About 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile

6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile (PubChem CID 161107026) has the molecular formula C29H26F3N5O5 and a molecular weight of 581.55 g/mol. Its IUPAC name is 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile
• PubChem CID: 161107026
• Molecular Formula: C29H26F3N5O5
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.19
• IUPAC Name: 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(-n2nc3c(c2C(=O)CCC2(CO)COC2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
• InChI: InChI=1S/C29H26F3N5O5/c30-29(31,32)16-42-19-2-3-20-18(9-19)5-8-28(20)10-21-24(26(40)35-28)25(22(39)6-7-27(13-38)14-41-15-27)37(36-21)23-4-1-17(11-33)12-34-23/h1-4,9,12,38H,5-8,10,13-16H2,(H,35,40)/t28-/m0/s1
• InChIKey: UJEOSLFSSFLWJF-NDEPHWFRSA-N
• XLogP: 3.18
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile (CID 161107026) is 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile is N#Cc1ccc(-n2nc3c(c2C(=O)CCC2(CO)COC2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.

What is the InChIKey of 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile?

The InChIKey is UJEOSLFSSFLWJF-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F3N5O5/c30-29(31,32)16-42-19-2-3-20-18(9-19)5-8-28(20)10-21-24(26(40)35-28)25(22(39)6-7-27(13-38)14-41-15-27)37(36-21)23-4-1-17(11-33)12-34-23/h1-4,9,12,38H,5-8,10,13-16H2,(H,35,40)/t28-/m0/s1.

What are the key properties of 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile?

6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile has a molecular weight of 581.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3'-[3-[3-(hydroxymethyl)oxetan-3-yl]propanoyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-2'-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161107026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).