(3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile

C32H35FN10 — CID 163633403

About (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile

(3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (PubChem CID 163633403) has the molecular formula C32H35FN10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.

Molecular Properties

• Compound Name: (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
• PubChem CID: 163633403
• Molecular Formula: C32H35FN10
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.30
• IUPAC Name: (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
• SMILES: N#Cc1cc2c(cc1F)CC1(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(N5CCNCC5)ccc43)CC1)[C@@H]2N
• InChI: InChI=1S/C32H35FN10/c33-23-15-20-16-32(30(35)22(20)14-21(23)17-34)5-10-41(11-6-32)28-19-37-29-25(40-28)18-38-31(29)43-9-1-2-24-26(43)3-4-27(39-24)42-12-7-36-8-13-42/h3-4,14-15,19,30,36H,1-2,5-13,16,18,35H2/t30-/m1/s1
• InChIKey: HYANSJCLJVFUQA-SSEXGKCCSA-N
• XLogP: 2.85
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?

The IUPAC name of (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (CID 163633403) is (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.

What is the SMILES notation for (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?

The canonical SMILES for (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is N#Cc1cc2c(cc1F)CC1(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(N5CCNCC5)ccc43)CC1)[C@@H]2N.

What is the InChIKey of (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?

The InChIKey is HYANSJCLJVFUQA-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35FN10/c33-23-15-20-16-32(30(35)22(20)14-21(23)17-34)5-10-41(11-6-32)28-19-37-29-25(40-28)18-38-31(29)43-9-1-2-24-26(43)3-4-27(39-24)42-12-7-36-8-13-42/h3-4,14-15,19,30,36H,1-2,5-13,16,18,35H2/t30-/m1/s1.

What are the key properties of (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?

(3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile has a molecular weight of 578.70 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-6-fluoro-1'-[7-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 163633403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).