3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine

C40H53FN12O4S2 — CID 159309248

IUPAC3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](N)C1.CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.Cn1ccc2ncc(-c3cccnc3F)nc21
InChIInChI=1S/C20H26N6O2S.C12H9FN4.C8H18N2O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18;1-17-6-4-9-12(17)16-10(7-15-9)8-3-2-5-14-11(8)13;1-2-6-13(11,12)10-5-3-4-8(9)7-10/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23);2-7H,1H3;8H,2-7,9H2,1H3/t15-;;8-/m0.0/s1
InChIKeyLCIAOFLNNDMFIX-MHZAIJQYSA-N
MW849.08 g/mol
LogP4.97
Rot. Bonds10

About 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine

3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine (PubChem CID 159309248) has the molecular formula C40H53FN12O4S2 and a molecular weight of 849.08 g/mol. Its IUPAC name is 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine.

Molecular Properties

Compound Name3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine
PubChem CID159309248
Molecular FormulaC40H53FN12O4S2
Molecular Weight849.08 g/mol
Exact Mass848.37
IUPAC Name3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine
SMILESCCCS(=O)(=O)N1CCC[C@H](N)C1.CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.Cn1ccc2ncc(-c3cccnc3F)nc21
InChIInChI=1S/C20H26N6O2S.C12H9FN4.C8H18N2O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18;1-17-6-4-9-12(17)16-10(7-15-9)8-3-2-5-14-11(8)13;1-2-6-13(11,12)10-5-3-4-8(9)7-10/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23);2-7H,1H3;8H,2-7,9H2,1H3/t15-;;8-/m0.0/s1
InChIKeyLCIAOFLNNDMFIX-MHZAIJQYSA-N
XLogP4.97
TPSA200.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine?
The IUPAC name of 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine (CID 159309248) is 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine.
What is the SMILES notation for 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine?
The canonical SMILES for 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine is CCCS(=O)(=O)N1CCC[C@H](N)C1.CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1.Cn1ccc2ncc(-c3cccnc3F)nc21.
What is the InChIKey of 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine?
The InChIKey is LCIAOFLNNDMFIX-MHZAIJQYSA-N. The full InChI is InChI=1S/C20H26N6O2S.C12H9FN4.C8H18N2O2S/c1-3-12-29(27,28)26-10-5-6-15(14-26)23-19-16(7-4-9-21-19)18-13-22-17-8-11-25(2)20(17)24-18;1-17-6-4-9-12(17)16-10(7-15-9)8-3-2-5-14-11(8)13;1-2-6-13(11,12)10-5-3-4-8(9)7-10/h4,7-9,11,13,15H,3,5-6,10,12,14H2,1-2H3,(H,21,23);2-7H,1H3;8H,2-7,9H2,1H3/t15-;;8-/m0.0/s1.
What are the key properties of 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine?
3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine has a molecular weight of 849.08 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;3-(5-methylpyrrolo[2,3-b]pyrazin-3-yl)-N-[(3S)-1-propylsulfonylpiperidin-3-yl]pyridin-2-amine;(3S)-1-propylsulfonylpiperidin-3-amine is sourced from PubChem (CID 159309248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).