N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H35N5O2S — CID 123936281

IUPACN-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)NC4(C)C=C5CC6CC(CC56)C4)s3)nc12)C(C)(C)C
InChIInChI=1S/C29H35N5O2S/c1-15(28(2,3)4)32-26(35)20-13-30-25-24(20)33-21(14-31-25)22-6-7-23(37-22)27(36)34-29(5)11-16-8-17-10-18(12-29)19(17)9-16/h6-7,12-17,19H,8-11H2,1-5H3,(H,30,31)(H,32,35)(H,34,36)
InChIKeyPHKUTINIGPQKPQ-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.72
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 123936281) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID123936281
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)NC4(C)C=C5CC6CC(CC56)C4)s3)nc12)C(C)(C)C
InChIInChI=1S/C29H35N5O2S/c1-15(28(2,3)4)32-26(35)20-13-30-25-24(20)33-21(14-31-25)22-6-7-23(37-22)27(36)34-29(5)11-16-8-17-10-18(12-29)19(17)9-16/h6-7,12-17,19H,8-11H2,1-5H3,(H,30,31)(H,32,35)(H,34,36)
InChIKeyPHKUTINIGPQKPQ-UHFFFAOYSA-N
XLogP5.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 123936281) is N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)NC4(C)C=C5CC6CC(CC56)C4)s3)nc12)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PHKUTINIGPQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-15(28(2,3)4)32-26(35)20-13-30-25-24(20)33-21(14-31-25)22-6-7-23(37-22)27(36)34-29(5)11-16-8-17-10-18(12-29)19(17)9-16/h6-7,12-17,19H,8-11H2,1-5H3,(H,30,31)(H,32,35)(H,34,36).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-[5-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)carbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 123936281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).