N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide

C37H35ClN6O5S — CID 170561102

About N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide

N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 170561102) has the molecular formula C37H35ClN6O5S and a molecular weight of 714.26 g/mol. Its IUPAC name is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide
• PubChem CID: 170561102
• Molecular Formula: C37H35ClN6O5S
• Molecular Weight: 714.26 g/mol
• Exact Mass: 713.23
• IUPAC Name: N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide
• SMILES: [2H]C([2H])([2H])n1cc(-c2ccc(O)c(OC)c2)c(O)c(C(=O)Nc2cccc(Sc3cnc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cn3)c2Cl)c1=O
• InChI: InChI=1S/C37H35ClN6O5S/c1-43-20-24(21-10-11-26(45)27(16-21)49-2)33(46)31(36(43)48)35(47)42-25-8-5-9-28(32(25)38)50-30-19-40-29(18-41-30)44-14-12-37(13-15-44)17-22-6-3-4-7-23(22)34(37)39/h3-11,16,18-20,34,45-46H,12-15,17,39H2,1-2H3,(H,42,47)/t34-/m1/s1/i1D3
• InChIKey: KAQHYPAAUPALFW-XZEVEHDGSA-N
• XLogP: 6.16
• TPSA: 155.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.26
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide (CID 170561102) is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])n1cc(-c2ccc(O)c(OC)c2)c(O)c(C(=O)Nc2cccc(Sc3cnc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cn3)c2Cl)c1=O.

What is the InChIKey of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide?

The InChIKey is KAQHYPAAUPALFW-XZEVEHDGSA-N. The full InChI is InChI=1S/C37H35ClN6O5S/c1-43-20-24(21-10-11-26(45)27(16-21)49-2)33(46)31(36(43)48)35(47)42-25-8-5-9-28(32(25)38)50-30-19-40-29(18-41-30)44-14-12-37(13-15-44)17-22-6-3-4-7-23(22)34(37)39/h3-11,16,18-20,34,45-46H,12-15,17,39H2,1-2H3,(H,42,47)/t34-/m1/s1/i1D3.

What are the key properties of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide?

N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 714.26 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170561102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).