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

C29H36N4O2S — CID 58522353

IUPAC2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)CC45CC6CC(CC(C6)C4)C5)s3)nc12)C(C)(C)C
InChIInChI=1S/C29H36N4O2S/c1-16(28(2,3)4)32-27(35)20-14-30-26-25(20)33-21(15-31-26)23-5-6-24(36-23)22(34)13-29-10-17-7-18(11-29)9-19(8-17)12-29/h5-6,14-19H,7-13H2,1-4H3,(H,30,31)(H,32,35)/t16-,17?,18?,19?,29?/m0/s1
InChIKeyNFQXSPIRDHERNJ-ZPCUPGGCSA-N
MW504.70 g/mol
LogP6.64
Rot. Bonds6

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

2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522353) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522353
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)CC45CC6CC(CC(C6)C4)C5)s3)nc12)C(C)(C)C
InChIInChI=1S/C29H36N4O2S/c1-16(28(2,3)4)32-27(35)20-14-30-26-25(20)33-21(15-31-26)23-5-6-24(36-23)22(34)13-29-10-17-7-18(11-29)9-19(8-17)12-29/h5-6,14-19H,7-13H2,1-4H3,(H,30,31)(H,32,35)/t16-,17?,18?,19?,29?/m0/s1
InChIKeyNFQXSPIRDHERNJ-ZPCUPGGCSA-N
XLogP6.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-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 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 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) is 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)CC45CC6CC(CC(C6)C4)C5)s3)nc12)C(C)(C)C.
What is the InChIKey of 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NFQXSPIRDHERNJ-ZPCUPGGCSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-16(28(2,3)4)32-27(35)20-14-30-26-25(20)33-21(15-31-26)23-5-6-24(36-23)22(34)13-29-10-17-7-18(11-29)9-19(8-17)12-29/h5-6,14-19H,7-13H2,1-4H3,(H,30,31)(H,32,35)/t16-,17?,18?,19?,29?/m0/s1.
What are the key properties of 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1-adamantyl)acetyl]thiophen-2-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).