N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C24H23FN4O3S — CID 71208195

IUPACN-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)c4ccccc4F)c3n2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-14(2)33(31,32)17-10-8-16(9-11-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-15(3)18-6-4-5-7-20(18)25/h4-15H,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyBGGQRJVQBXVZIP-HNNXBMFYSA-N
MW466.54 g/mol
LogP4.44
Rot. Bonds6

About N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208195) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208195
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC NameN-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)c4ccccc4F)c3n2)cc1
InChIInChI=1S/C24H23FN4O3S/c1-14(2)33(31,32)17-10-8-16(9-11-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-15(3)18-6-4-5-7-20(18)25/h4-15H,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
InChIKeyBGGQRJVQBXVZIP-HNNXBMFYSA-N
XLogP4.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208195) is N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N[C@@H](C)c4ccccc4F)c3n2)cc1.
What is the InChIKey of N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BGGQRJVQBXVZIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-14(2)33(31,32)17-10-8-16(9-11-17)21-13-27-23-22(29-21)19(12-26-23)24(30)28-15(3)18-6-4-5-7-20(18)25/h4-15H,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-fluorophenyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).