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

C31H34FN11 — CID 146538416

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

(3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (PubChem CID 146538416) has the molecular formula C31H34FN11 and a molecular weight of 579.69 g/mol. Its IUPAC name is (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.

Molecular Properties

• Compound Name: (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
• PubChem CID: 146538416
• Molecular Formula: C31H34FN11
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.30
• IUPAC Name: (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
• SMILES: N#Cc1cc2c(cc1F)CC1(CCN(c3cnc4c(N5CCCc6nc(N7CCNCC7)ccc65)n[nH]c4n3)CC1)[C@@H]2N
• InChI: InChI=1S/C31H34FN11/c32-22-15-19-16-31(28(34)21(19)14-20(22)17-33)5-10-41(11-6-31)26-18-36-27-29(38-26)39-40-30(27)43-9-1-2-23-24(43)3-4-25(37-23)42-12-7-35-8-13-42/h3-4,14-15,18,28,35H,1-2,5-13,16,34H2,(H,38,39,40)/t28-/m1/s1
• InChIKey: XJXNIXUDHSFRPK-MUUNZHRXSA-N
• XLogP: 3.10
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (CID 146538416) is (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.

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

The canonical SMILES for (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is N#Cc1cc2c(cc1F)CC1(CCN(c3cnc4c(N5CCCc6nc(N7CCNCC7)ccc65)n[nH]c4n3)CC1)[C@@H]2N.

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

The InChIKey is XJXNIXUDHSFRPK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34FN11/c32-22-15-19-16-31(28(34)21(19)14-20(22)17-33)5-10-41(11-6-31)26-18-36-27-29(38-26)39-40-30(27)43-9-1-2-23-24(43)3-4-25(37-23)42-12-7-35-8-13-42/h3-4,14-15,18,28,35H,1-2,5-13,16,34H2,(H,38,39,40)/t28-/m1/s1.

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

(3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile has a molecular weight of 579.69 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-6-fluoro-1'-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 146538416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).