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

C26H29N5O3S — CID 58522123

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C26H29N5O3S/c1-15(26(2,3)4)30-24(32)17-13-27-23-22(17)31-18(14-28-23)20-10-11-21(35-20)25(33)29-12-16-8-6-7-9-19(16)34-5/h6-11,13-15H,12H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t15-/m0/s1
InChIKeyUFKXZQYLCINWTM-HNNXBMFYSA-N
MW491.62 g/mol
LogP4.79
Rot. Bonds7

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

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522123) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522123
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1
InChIInChI=1S/C26H29N5O3S/c1-15(26(2,3)4)30-24(32)17-13-27-23-22(17)31-18(14-28-23)20-10-11-21(35-20)25(33)29-12-16-8-6-7-9-19(16)34-5/h6-11,13-15H,12H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t15-/m0/s1
InChIKeyUFKXZQYLCINWTM-HNNXBMFYSA-N
XLogP4.79
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(methoxymethylcarbamoyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 140571169
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-methylphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 90188513
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
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-[(2-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1261953
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 58522398
N-(3,3-dimethylbutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 115622767
2-iodo-N-[(2-methoxyphenyl)methyl]benzamide
CID 1378811
N-[(2-methoxyphenyl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 110694211
N-[2-(2-methoxyphenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 59857102
N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 755236

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 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) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is COc1ccccc1CNC(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c3n2)s1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is UFKXZQYLCINWTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-15(26(2,3)4)30-24(32)17-13-27-23-22(17)31-18(14-28-23)20-10-11-21(35-20)25(33)29-12-16-8-6-7-9-19(16)34-5/h6-11,13-15H,12H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t15-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-[(2-methoxyphenyl)methylcarbamoyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).