2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H26N6O3S — CID 76811846

IUPAC2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CC(C(N)=O)C4)s3)nc12)C(C)(C)C
InChIInChI=1S/C22H26N6O3S/c1-11(22(2,3)4)26-20(30)13-7-24-19-17(13)27-14(8-25-19)15-5-6-16(32-15)21(31)28-9-12(10-28)18(23)29/h5-8,11-12H,9-10H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30)
InChIKeyHIPRHWBVFNCVFB-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.41
Rot. Bonds5

About 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 76811846) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID76811846
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CC(C(N)=O)C4)s3)nc12)C(C)(C)C
InChIInChI=1S/C22H26N6O3S/c1-11(22(2,3)4)26-20(30)13-7-24-19-17(13)27-14(8-25-19)15-5-6-16(32-15)21(31)28-9-12(10-28)18(23)29/h5-8,11-12H,9-10H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30)
InChIKeyHIPRHWBVFNCVFB-UHFFFAOYSA-N
XLogP2.41
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[7-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]thiophene-2-carbonyl]piperidine-4-carboxylic acid
CID 58522157
N-(3,3-dimethylbutan-2-yl)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123805523
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 148882126
2-[5-(4-cyanopiperidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811877
N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522367
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-hydroxypropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811860
2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522353
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(prop-2-ynylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522186
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 140571169
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(1-pyridin-3-ylethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522313
N-(3,3-dimethylbutan-2-yl)-2-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 76811934
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522123

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 76811846) is 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CC(C(N)=O)C4)s3)nc12)C(C)(C)C.
What is the InChIKey of 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is HIPRHWBVFNCVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-11(22(2,3)4)26-20(30)13-7-24-19-17(13)27-14(8-25-19)15-5-6-16(32-15)21(31)28-9-12(10-28)18(23)29/h5-8,11-12H,9-10H2,1-4H3,(H2,23,29)(H,24,25)(H,26,30).
What are the key properties of 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-carbamoylazetidine-1-carbonyl)thiophen-2-yl]-N-(3,3-dimethylbutan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 76811846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).