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

C21H18F2N6O4S — CID 44538978

IUPACN-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F
InChIInChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-14-5-4-13(22)16(17(14)23)19(30)12-9-24-20-18(12)28-15(10-25-20)11-7-26-21(33-2)27-8-11/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,25)
InChIKeyNQSJCIDRHOQLNP-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.08
Rot. Bonds8

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

N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 44538978) has the molecular formula C21H18F2N6O4S and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID44538978
Molecular FormulaC21H18F2N6O4S
Molecular Weight488.48 g/mol
Exact Mass488.11
IUPAC NameN-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(OC)nc4)nc23)c1F
InChIInChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-14-5-4-13(22)16(17(14)23)19(30)12-9-24-20-18(12)28-15(10-25-20)11-7-26-21(33-2)27-8-11/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,25)
InChIKeyNQSJCIDRHOQLNP-UHFFFAOYSA-N
XLogP3.08
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide (CID 44538978) is N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-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(-c4cnc(OC)nc4)nc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is NQSJCIDRHOQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-14-5-4-13(22)16(17(14)23)19(30)12-9-24-20-18(12)28-15(10-25-20)11-7-26-21(33-2)27-8-11/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,25).
What are the key properties of N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 488.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(2-methoxypyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 44538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).