N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide

C22H21FN4OS — CID 137396126

IUPACN-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide
SMILESCC(C)CS(=O)Nc1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C22H21FN4OS/c1-14(2)13-29(28)27-19-6-4-3-5-16(19)15-7-8-17(18(23)11-15)21-12-25-22-20(26-21)9-10-24-22/h3-12,14,27H,13H2,1-2H3,(H,24,25)
InChIKeyLRKIMOLPUTZLQN-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.16
Rot. Bonds6

About N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide

N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide (PubChem CID 137396126) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide
PubChem CID137396126
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC NameN-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide
SMILESCC(C)CS(=O)Nc1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C22H21FN4OS/c1-14(2)13-29(28)27-19-6-4-3-5-16(19)15-7-8-17(18(23)11-15)21-12-25-22-20(26-21)9-10-24-22/h3-12,14,27H,13H2,1-2H3,(H,24,25)
InChIKeyLRKIMOLPUTZLQN-UHFFFAOYSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide?
The IUPAC name of N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide (CID 137396126) is N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide.
What is the SMILES notation for N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide?
The canonical SMILES for N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide is CC(C)CS(=O)Nc1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1.
What is the InChIKey of N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide?
The InChIKey is LRKIMOLPUTZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-14(2)13-29(28)27-19-6-4-3-5-16(19)15-7-8-17(18(23)11-15)21-12-25-22-20(26-21)9-10-24-22/h3-12,14,27H,13H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide?
N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide has a molecular weight of 408.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]phenyl]-2-methylpropane-1-sulfinamide is sourced from PubChem (CID 137396126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).