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

C26H28N6O3S — CID 71207991

IUPAC4-[(3S)-3-aminopyrrolidin-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(N5CC[C@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C26H28N6O3S/c1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32/h3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33)/t19-/m0/s1
InChIKeyMFCONJHKKSKYHA-IBGZPJMESA-N
MW504.62 g/mol
LogP3.60
Rot. Bonds6

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

4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 71207991) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID71207991
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name4-[(3S)-3-aminopyrrolidin-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(N5CC[C@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C26H28N6O3S/c1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32/h3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33)/t19-/m0/s1
InChIKeyMFCONJHKKSKYHA-IBGZPJMESA-N
XLogP3.60
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 71207991) is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-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(N5CC[C@H](N)C5)cc4)c3n2)cc1.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is MFCONJHKKSKYHA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32/h3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33)/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 504.62 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 71207991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).