N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

C22H21F2N6O4S+ — CID 123771133

IUPACN-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)[nH+]c4)c23)c1F
InChIInChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)/p+1
InChIKeyAFQMBMAQZLLRLM-UHFFFAOYSA-O
MW503.51 g/mol
LogP3.19
Rot. Bonds9

About N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 123771133) has the molecular formula C22H21F2N6O4S+ and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID123771133
Molecular FormulaC22H21F2N6O4S+
Molecular Weight503.51 g/mol
Exact Mass503.13
IUPAC NameN-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)[nH+]c4)c23)c1F
InChIInChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)/p+1
InChIKeyAFQMBMAQZLLRLM-UHFFFAOYSA-O
XLogP3.19
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide with MolForge

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Related Compounds

Plx4032
CID 53438230
2,6-Difluoro-N-(3-Methoxy-2h-Pyrazolo[3,4-B]pyridin-5-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44223206
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
N-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10154537
2,5-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223468
2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223470
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 44223472
2,6-difluoro-N-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-3-(propylsulfonylamino)benzamide
CID 44230989
2,6-difluoro-3-(propylsulfonylamino)-N-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzamide
CID 44231123
2,6-difluoro-N-[2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-3-(propylsulfonylamino)benzamide
CID 44231723
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-5-(propylsulfonylamino)benzamide
CID 56672169

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 123771133) is N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(OC)[nH+]c4)c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is AFQMBMAQZLLRLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F2N6O4S/c1-3-8-35(32,33)30-15-6-5-14(23)18(19(15)24)20(31)13-10-26-21-17(13)22(28-11-27-21)29-12-4-7-16(34-2)25-9-12/h4-7,9-11,30H,3,8H2,1-2H3,(H2,26,27,28,29)/p+1.
What are the key properties of N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 503.51 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-[(6-methoxypyridin-1-ium-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123771133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).