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

C23H25FN6O — CID 58522398

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(F)c(-n2cnc(-c3cnc4[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c4n3)c2)c1
InChIInChI=1S/C23H25FN6O/c1-13-6-7-16(24)19(8-13)30-11-18(27-12-30)17-10-26-21-20(29-17)15(9-25-21)22(31)28-14(2)23(3,4)5/h6-12,14H,1-5H3,(H,25,26)(H,28,31)/t14-/m0/s1
InChIKeySWQBONSCCQJADR-AWEZNQCLSA-N
MW420.49 g/mol
LogP4.42
Rot. Bonds4

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

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522398) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522398
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(F)c(-n2cnc(-c3cnc4[nH]cc(C(=O)N[C@@H](C)C(C)(C)C)c4n3)c2)c1
InChIInChI=1S/C23H25FN6O/c1-13-6-7-16(24)19(8-13)30-11-18(27-12-30)17-10-26-21-20(29-17)15(9-25-21)22(31)28-14(2)23(3,4)5/h6-12,14H,1-5H3,(H,25,26)(H,28,31)/t14-/m0/s1
InChIKeySWQBONSCCQJADR-AWEZNQCLSA-N
XLogP4.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.42
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-(2-fluoro-5-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-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522398) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-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-(2-fluoro-5-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-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc(F)c(-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-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SWQBONSCCQJADR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-13-6-7-16(24)19(8-13)30-11-18(27-12-30)17-10-26-21-20(29-17)15(9-25-21)22(31)28-14(2)23(3,4)5/h6-12,14H,1-5H3,(H,25,26)(H,28,31)/t14-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2-[1-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.42, 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-(2-fluoro-5-methylphenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).