(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C23H22BrCl2N5 — CID 146537277

IUPAC(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(Br)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22BrCl2N5/c1-13-19(15-4-2-6-16(25)18(15)26)30-21(24)22(29-13)31-10-7-23(8-11-31)12-17-14(20(23)27)5-3-9-28-17/h2-6,9,20H,7-8,10-12,27H2,1H3/t20-/m1/s1
InChIKeyKDZYCOIJVZZBJF-HXUWFJFHSA-N
MW519.27 g/mol
LogP5.76
Rot. Bonds2

About (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 146537277) has the molecular formula C23H22BrCl2N5 and a molecular weight of 519.27 g/mol. Its IUPAC name is (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

Compound Name(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
PubChem CID146537277
Molecular FormulaC23H22BrCl2N5
Molecular Weight519.27 g/mol
Exact Mass517.04
IUPAC Name(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(Br)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22BrCl2N5/c1-13-19(15-4-2-6-16(25)18(15)26)30-21(24)22(29-13)31-10-7-23(8-11-31)12-17-14(20(23)27)5-3-9-28-17/h2-6,9,20H,7-8,10-12,27H2,1H3/t20-/m1/s1
InChIKeyKDZYCOIJVZZBJF-HXUWFJFHSA-N
XLogP5.76
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.27
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The IUPAC name of (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 146537277) is (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.
What is the SMILES notation for (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The canonical SMILES for (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(Br)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The InChIKey is KDZYCOIJVZZBJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22BrCl2N5/c1-13-19(15-4-2-6-16(25)18(15)26)30-21(24)22(29-13)31-10-7-23(8-11-31)12-17-14(20(23)27)5-3-9-28-17/h2-6,9,20H,7-8,10-12,27H2,1H3/t20-/m1/s1.
What are the key properties of (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
(5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 519.27 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 146537277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).