cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one

C21H22N4O4S — CID 89440560

IUPACcis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CC(=O)C[C@H]4C)cnc32)cc1
InChIInChI=1S/C21H22N4O4S/c1-13-3-5-16(6-4-13)30(28,29)25-8-7-18-21(25)23-12-20(24-18)22-11-19(27)17-10-15(26)9-14(17)2/h3-8,12,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyNZHYPOKIMTTWGV-PBHICJAKSA-N
MW426.50 g/mol
LogP2.57
Rot. Bonds6

About cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one

cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one (PubChem CID 89440560) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
PubChem CID89440560
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namecis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CC(=O)C[C@H]4C)cnc32)cc1
InChIInChI=1S/C21H22N4O4S/c1-13-3-5-16(6-4-13)30(28,29)25-8-7-18-21(25)23-12-20(24-18)22-11-19(27)17-10-15(26)9-14(17)2/h3-8,12,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyNZHYPOKIMTTWGV-PBHICJAKSA-N
XLogP2.57
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one (CID 89440560) is cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CC(=O)C[C@H]4C)cnc32)cc1.
What is the InChIKey of cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one?
The InChIKey is NZHYPOKIMTTWGV-PBHICJAKSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13-3-5-16(6-4-13)30(28,29)25-8-7-18-21(25)23-12-20(24-18)22-11-19(27)17-10-15(26)9-14(17)2/h3-8,12,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17+/m1/s1.
What are the key properties of cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one?
cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one has a molecular weight of 426.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]cyclopentan-1-one is sourced from PubChem (CID 89440560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).