4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one

C26H23F2N7OS — CID 155796493

About 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one

4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one (PubChem CID 155796493) has the molecular formula C26H23F2N7OS and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one
• PubChem CID: 155796493
• Molecular Formula: C26H23F2N7OS
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccc5c4C(F)(F)C(=O)N5)nc3[nH]1)CC2
• InChI: InChI=1S/C26H23F2N7OS/c27-26(28)19-16(31-23(26)36)6-3-7-17(19)37-18-13-30-21-22(32-18)34-24(33-21)35-10-8-25(9-11-35)12-14-4-1-2-5-15(14)20(25)29/h1-7,13,20H,8-12,29H2,(H,31,36)(H,30,32,33,34)/t20-/m1/s1
• InChIKey: SCCFPIWXQHSYJW-HXUWFJFHSA-N
• XLogP: 4.39
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one?

The IUPAC name of 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one (CID 155796493) is 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one.

What is the SMILES notation for 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one?

The canonical SMILES for 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccc5c4C(F)(F)C(=O)N5)nc3[nH]1)CC2.

What is the InChIKey of 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one?

The InChIKey is SCCFPIWXQHSYJW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23F2N7OS/c27-26(28)19-16(31-23(26)36)6-3-7-17(19)37-18-13-30-21-22(32-18)34-24(33-21)35-10-8-25(9-11-35)12-14-4-1-2-5-15(14)20(25)29/h1-7,13,20H,8-12,29H2,(H,31,36)(H,30,32,33,34)/t20-/m1/s1.

What are the key properties of 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one?

4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one has a molecular weight of 519.58 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one is sourced from PubChem (CID 155796493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).