N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide

C20H15F2N5O5S — CID 53238209

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cn1
InChIInChI=1S/C20H15F2N5O5S/c1-31-14-6-3-10(7-23-14)33(29,30)27-13-5-4-12(21)16(17(13)22)18(28)11-8-24-19-15(11)20(32-2)26-9-25-19/h3-9,27H,1-2H3,(H,24,25,26)
InChIKeySORRSVSKYMCMAT-UHFFFAOYSA-N
MW475.43 g/mol
LogP2.68
Rot. Bonds7

About N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide (PubChem CID 53238209) has the molecular formula C20H15F2N5O5S and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide
PubChem CID53238209
Molecular FormulaC20H15F2N5O5S
Molecular Weight475.43 g/mol
Exact Mass475.08
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cn1
InChIInChI=1S/C20H15F2N5O5S/c1-31-14-6-3-10(7-23-14)33(29,30)27-13-5-4-12(21)16(17(13)22)18(28)11-8-24-19-15(11)20(32-2)26-9-25-19/h3-9,27H,1-2H3,(H,24,25,26)
InChIKeySORRSVSKYMCMAT-UHFFFAOYSA-N
XLogP2.68
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.68
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-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide (CID 53238209) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cn1.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide?
The InChIKey is SORRSVSKYMCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O5S/c1-31-14-6-3-10(7-23-14)33(29,30)27-13-5-4-12(21)16(17(13)22)18(28)11-8-24-19-15(11)20(32-2)26-9-25-19/h3-9,27H,1-2H3,(H,24,25,26).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide has a molecular weight of 475.43 g/mol, XLogP of 2.68, 7 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-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-6-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 53238209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).