2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide

C28H32F2N7O4S+ — CID 123323555

IUPAC2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4ccc(NCCN5CCOCC5)nc4)cc3c2)c1F
InChIInChI=1S/C28H31F2N7O4S/c1-2-13-42(39,40)36-22-5-4-21(29)25(26(22)30)28(38)34-20-14-19-15-23(35-27(19)33-17-20)18-3-6-24(32-16-18)31-7-8-37-9-11-41-12-10-37/h3-6,14-17,36H,2,7-13H2,1H3,(H,31,32)(H,33,35)(H,34,38)/p+1
InChIKeySGENOHQWQYXOHW-UHFFFAOYSA-O
MW600.67 g/mol
LogP3.47
Rot. Bonds11

About 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 123323555) has the molecular formula C28H32F2N7O4S+ and a molecular weight of 600.67 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide
PubChem CID123323555
Molecular FormulaC28H32F2N7O4S+
Molecular Weight600.67 g/mol
Exact Mass600.22
IUPAC Name2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4ccc(NCCN5CCOCC5)nc4)cc3c2)c1F
InChIInChI=1S/C28H31F2N7O4S/c1-2-13-42(39,40)36-22-5-4-21(29)25(26(22)30)28(38)34-20-14-19-15-23(35-27(19)33-17-20)18-3-6-24(32-16-18)31-7-8-37-9-11-41-12-10-37/h3-6,14-17,36H,2,7-13H2,1H3,(H,31,32)(H,33,35)(H,34,38)/p+1
InChIKeySGENOHQWQYXOHW-UHFFFAOYSA-O
XLogP3.47
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide with MolForge

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Related Compounds

Plx4032
CID 53438230
2,6-Difluoro-N-(1h-Imidazo[4,5-B]pyridin-6-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44199417
2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
CID 44223627
2,6-difluoro-3-(propylsulfonylamino)-N-[2-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzamide
CID 44231244
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
2-(2,4-difluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 24783299
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44199408
2,6-difluoro-N-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223174
N-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonamido)benzamide
CID 44223282
2-fluoro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44223283
2,6-difluoro-3-(propylsulfonylamino)-N-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 44223334
N-[2-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223631

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide (CID 123323555) is 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]c(-c4ccc(NCCN5CCOCC5)nc4)cc3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is SGENOHQWQYXOHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31F2N7O4S/c1-2-13-42(39,40)36-22-5-4-21(29)25(26(22)30)28(38)34-20-14-19-15-23(35-27(19)33-17-20)18-3-6-24(32-16-18)31-7-8-37-9-11-41-12-10-37/h3-6,14-17,36H,2,7-13H2,1H3,(H,31,32)(H,33,35)(H,34,38)/p+1.
What are the key properties of 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 600.67 g/mol, XLogP of 3.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 123323555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).