N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide

C20H18F2N6O3S — CID 44538883

IUPACN-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F
InChIInChI=1S/C20H18F2N6O3S/c1-3-6-32(30,31)27-14-5-4-13(21)16(17(14)22)19(29)12-8-23-20-18(12)26-15(9-24-20)11-7-25-28(2)10-11/h4-5,7-10,27H,3,6H2,1-2H3,(H,23,24)
InChIKeyHCPUFZCACYKDBP-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.02
Rot. Bonds7

About N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 44538883) has the molecular formula C20H18F2N6O3S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID44538883
Molecular FormulaC20H18F2N6O3S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC NameN-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F
InChIInChI=1S/C20H18F2N6O3S/c1-3-6-32(30,31)27-14-5-4-13(21)16(17(14)22)19(29)12-8-23-20-18(12)26-15(9-24-20)11-7-25-28(2)10-11/h4-5,7-10,27H,3,6H2,1-2H3,(H,23,24)
InChIKeyHCPUFZCACYKDBP-UHFFFAOYSA-N
XLogP3.02
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide (CID 44538883) is N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C)c4)nc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is HCPUFZCACYKDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3S/c1-3-6-32(30,31)27-14-5-4-13(21)16(17(14)22)19(29)12-8-23-20-18(12)26-15(9-24-20)11-7-25-28(2)10-11/h4-5,7-10,27H,3,6H2,1-2H3,(H,23,24).
What are the key properties of N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 460.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 44538883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).