N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide

C22H15F5N4O4S — CID 53238439

IUPACN-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C22H15F5N4O4S/c1-2-35-21-16-13(9-28-20(16)29-10-30-21)19(32)17-14(23)7-8-15(18(17)24)31-36(33,34)12-5-3-11(4-6-12)22(25,26)27/h3-10,31H,2H2,1H3,(H,28,29,30)
InChIKeyDCLSEMSHYVMKNE-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.69
Rot. Bonds7

About N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53238439) has the molecular formula C22H15F5N4O4S and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID53238439
Molecular FormulaC22H15F5N4O4S
Molecular Weight526.44 g/mol
Exact Mass526.07
IUPAC NameN-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIInChI=1S/C22H15F5N4O4S/c1-2-35-21-16-13(9-28-20(16)29-10-30-21)19(32)17-14(23)7-8-15(18(17)24)31-36(33,34)12-5-3-11(4-6-12)22(25,26)27/h3-10,31H,2H2,1H3,(H,28,29,30)
InChIKeyDCLSEMSHYVMKNE-UHFFFAOYSA-N
XLogP4.69
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53238439) is N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is CCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12.
What is the InChIKey of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DCLSEMSHYVMKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O4S/c1-2-35-21-16-13(9-28-20(16)29-10-30-21)19(32)17-14(23)7-8-15(18(17)24)31-36(33,34)12-5-3-11(4-6-12)22(25,26)27/h3-10,31H,2H2,1H3,(H,28,29,30).
What are the key properties of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 526.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).