N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide

C25H22F2N7O4S+ — CID 123659224

IUPACN-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(-c5nnc(C)o5)c4)c23)c1F
InChIInChI=1S/C25H21F2N7O4S/c1-3-9-39(36,37)34-18-8-7-17(26)20(21(18)27)22(35)16-11-28-23-19(16)24(30-12-29-23)31-15-6-4-5-14(10-15)25-33-32-13(2)38-25/h4-8,10-12,34H,3,9H2,1-2H3,(H2,28,29,30,31)/p+1
InChIKeyRUVCOZBJQUOPPA-UHFFFAOYSA-O
MW554.56 g/mol
LogP4.14
Rot. Bonds9

About N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 123659224) has the molecular formula C25H22F2N7O4S+ and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID123659224
Molecular FormulaC25H22F2N7O4S+
Molecular Weight554.56 g/mol
Exact Mass554.14
IUPAC NameN-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(-c5nnc(C)o5)c4)c23)c1F
InChIInChI=1S/C25H21F2N7O4S/c1-3-9-39(36,37)34-18-8-7-17(26)20(21(18)27)22(35)16-11-28-23-19(16)24(30-12-29-23)31-15-6-4-5-14(10-15)25-33-32-13(2)38-25/h4-8,10-12,34H,3,9H2,1-2H3,(H2,28,29,30,31)/p+1
InChIKeyRUVCOZBJQUOPPA-UHFFFAOYSA-O
XLogP4.14
TPSA157.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
Ethyl 4-{3-[(ethenylsulfonyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629994
ethyl 4-(3-(2-(methylsulfonamidomethyl)acrylamido)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630035
(N-[2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1 sulfonamide)
CID 58086298
Propane-1-sulfonic acid{2,4-difluoro-3-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-phenyl}-amide
CID 49779453
N-[2,4-difluoro-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779526
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779597
N-[3-[5-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779601
N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779713
N-[2,4-difluoro-3-[5-(2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779715
N-[2,4-difluoro-3-[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779781

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide (CID 123659224) is N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3[nH+]cnc(Nc4cccc(-c5nnc(C)o5)c4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is RUVCOZBJQUOPPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F2N7O4S/c1-3-9-39(36,37)34-18-8-7-17(26)20(21(18)27)22(35)16-11-28-23-19(16)24(30-12-29-23)31-15-6-4-5-14(10-15)25-33-32-13(2)38-25/h4-8,10-12,34H,3,9H2,1-2H3,(H2,28,29,30,31)/p+1.
What are the key properties of N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 554.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123659224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).