5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile

C24H21N9O2S — CID 58557342

IUPAC5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C[C@@H]4CCN(c5cnc(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C24H21N9O2S/c1-16-2-4-19(5-3-16)36(34,35)32-9-7-20-24(32)28-14-23-30-29-21(33(20)23)10-17-6-8-31(15-17)22-13-26-18(11-25)12-27-22/h2-5,7,9,12-14,17H,6,8,10,15H2,1H3/t17-/m0/s1
InChIKeyPOKVZBFKWSEQIA-KRWDZBQOSA-N
MW499.56 g/mol
LogP2.36
Rot. Bonds5

About 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile

5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 58557342) has the molecular formula C24H21N9O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID58557342
Molecular FormulaC24H21N9O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C[C@@H]4CCN(c5cnc(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C24H21N9O2S/c1-16-2-4-19(5-3-16)36(34,35)32-9-7-20-24(32)28-14-23-30-29-21(33(20)23)10-17-6-8-31(15-17)22-13-26-18(11-25)12-27-22/h2-5,7,9,12-14,17H,6,8,10,15H2,1H3/t17-/m0/s1
InChIKeyPOKVZBFKWSEQIA-KRWDZBQOSA-N
XLogP2.36
TPSA134.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 58557342) is 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C[C@@H]4CCN(c5cnc(C#N)cn5)C4)n23)cc1.
What is the InChIKey of 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is POKVZBFKWSEQIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N9O2S/c1-16-2-4-19(5-3-16)36(34,35)32-9-7-20-24(32)28-14-23-30-29-21(33(20)23)10-17-6-8-31(15-17)22-13-26-18(11-25)12-27-22/h2-5,7,9,12-14,17H,6,8,10,15H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile?
5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 499.56 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methyl]pyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 58557342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).