4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C27H30N6O3S — CID 71217013

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C27H30N6O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34)/t20-/m1/s1
InChIKeyQGCBTQLGFNRPPZ-HXUWFJFHSA-N
MW518.64 g/mol
LogP3.99
Rot. Bonds6

About 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide

4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 71217013) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID71217013
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C27H30N6O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34)/t20-/m1/s1
InChIKeyQGCBTQLGFNRPPZ-HXUWFJFHSA-N
XLogP3.99
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 71217013) is 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@@H](N)C5)cc4)c3n2)cc1.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is QGCBTQLGFNRPPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34)/t20-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 71217013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).