3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile

C24H22Cl2N6 — CID 146537274

IUPAC3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H22Cl2N6/c1-14-21(16-4-2-6-17(25)20(16)26)31-19(13-27)23(30-14)32-10-7-24(8-11-32)12-18-15(22(24)28)5-3-9-29-18/h2-6,9,22H,7-8,10-12,28H2,1H3/t22-/m1/s1
InChIKeyQUNGFTDSBSUZIV-JOCHJYFZSA-N
MW465.39 g/mol
LogP4.87
Rot. Bonds2

About 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile

3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile (PubChem CID 146537274) has the molecular formula C24H22Cl2N6 and a molecular weight of 465.39 g/mol. Its IUPAC name is 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile
PubChem CID146537274
Molecular FormulaC24H22Cl2N6
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C24H22Cl2N6/c1-14-21(16-4-2-6-17(25)20(16)26)31-19(13-27)23(30-14)32-10-7-24(8-11-32)12-18-15(22(24)28)5-3-9-29-18/h2-6,9,22H,7-8,10-12,28H2,1H3/t22-/m1/s1
InChIKeyQUNGFTDSBSUZIV-JOCHJYFZSA-N
XLogP4.87
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile?
The IUPAC name of 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile (CID 146537274) is 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile?
The canonical SMILES for 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile is Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(C#N)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile?
The InChIKey is QUNGFTDSBSUZIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22Cl2N6/c1-14-21(16-4-2-6-17(25)20(16)26)31-19(13-27)23(30-14)32-10-7-24(8-11-32)12-18-15(22(24)28)5-3-9-29-18/h2-6,9,22H,7-8,10-12,28H2,1H3/t22-/m1/s1.
What are the key properties of 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile?
3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile has a molecular weight of 465.39 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carbonitrile is sourced from PubChem (CID 146537274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).