N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C23H26N6O — CID 58522305

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(-n2cnc(-c3cnc4[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c4n3)c2)c1
InChIInChI=1S/C23H26N6O/c1-14-7-6-8-16(9-14)29-12-19(26-13-29)18-11-25-21-20(28-18)17(10-24-21)22(30)27-15(2)23(3,4)5/h6-13,15H,1-5H3,(H,24,25)(H,27,30)/t15-/m0/s1
InChIKeyHENQZWOPQOFZJN-HNNXBMFYSA-N
MW402.50 g/mol
LogP4.28
Rot. Bonds4

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522305) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522305
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1cccc(-n2cnc(-c3cnc4[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c4n3)c2)c1
InChIInChI=1S/C23H26N6O/c1-14-7-6-8-16(9-14)29-12-19(26-13-29)18-11-25-21-20(28-18)17(10-24-21)22(30)27-15(2)23(3,4)5/h6-13,15H,1-5H3,(H,24,25)(H,27,30)/t15-/m0/s1
InChIKeyHENQZWOPQOFZJN-HNNXBMFYSA-N
XLogP4.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522305) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1cccc(-n2cnc(-c3cnc4[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c4n3)c2)c1.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is HENQZWOPQOFZJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-14-7-6-8-16(9-14)29-12-19(26-13-29)18-11-25-21-20(28-18)17(10-24-21)22(30)27-15(2)23(3,4)5/h6-13,15H,1-5H3,(H,24,25)(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(3-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).