N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H26N6O2S — CID 58522367

IUPACN-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)s3)nc12)C(C)(C)C#N
InChIInChI=1S/C23H26N6O2S/c1-14(23(2,3)13-24)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-7-8-18(32-17)22(31)29-9-5-4-6-10-29/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m0/s1
InChIKeyYVEOZBZPQXTOHZ-AWEZNQCLSA-N
MW450.57 g/mol
LogP3.98
Rot. Bonds5

About N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522367) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522367
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)s3)nc12)C(C)(C)C#N
InChIInChI=1S/C23H26N6O2S/c1-14(23(2,3)13-24)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-7-8-18(32-17)22(31)29-9-5-4-6-10-29/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m0/s1
InChIKeyYVEOZBZPQXTOHZ-AWEZNQCLSA-N
XLogP3.98
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 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) is N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)s3)nc12)C(C)(C)C#N.
What is the InChIKey of N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is YVEOZBZPQXTOHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14(23(2,3)13-24)27-21(30)15-11-25-20-19(15)28-16(12-26-20)17-7-8-18(32-17)22(31)29-9-5-4-6-10-29/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyano-3-methylbutan-2-yl]-2-[5-(piperidine-1-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).