N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C67H60ClF4N11O8S2 — CID 172953299

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCC(C)S(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H27N5O2.C23H19F2N3O3S.C17H14ClF2N3O3S/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-13(2)32(30,31)12-15-5-6-19(24)20(21(15)25)22(29)18-11-28-23-17(18)8-16(10-27-23)14-4-3-7-26-9-14;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22)/b31-24+;;
InChIKeyMTXDRPMPMLHORY-HIKCQHJYSA-N
MW1322.86 g/mol
LogP13.21
Rot. Bonds19

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 172953299) has the molecular formula C67H60ClF4N11O8S2 and a molecular weight of 1322.86 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID172953299
Molecular FormulaC67H60ClF4N11O8S2
Molecular Weight1322.86 g/mol
Exact Mass1321.37
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCC(C)S(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C27H27N5O2.C23H19F2N3O3S.C17H14ClF2N3O3S/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-13(2)32(30,31)12-15-5-6-19(24)20(21(15)25)22(29)18-11-28-23-17(18)8-16(10-27-23)14-4-3-7-26-9-14;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22)/b31-24+;;
InChIKeyMTXDRPMPMLHORY-HIKCQHJYSA-N
XLogP13.21
TPSA271.33 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.86
LogP ≤ 513.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
CID 81689881
N-[3-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;2,6-difluoro-N-[3-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide;2,6-difluoro-N-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide;2,6-difluoro-N-[3-(3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 157737272
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide;N-[2-[3-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 158352848
N-[3-[5-(4-chlorophenyl)-7-hydroxypyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 167567822
4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol
CID 172947061
N-(6-amino-5-chloro-3-pyridinyl)-2-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]benzamide;6-[[5-[2-(3-tert-butylphenyl)-2-oxoethyl]-2-methylphenyl]methyl]-3-methylquinazolin-4-one;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-(4-methylphenyl)benzimidazol-2-amine
CID 172952203

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 172953299) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is CC(C)S(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is MTXDRPMPMLHORY-HIKCQHJYSA-N. The full InChI is InChI=1S/C27H27N5O2.C23H19F2N3O3S.C17H14ClF2N3O3S/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-13(2)32(30,31)12-15-5-6-19(24)20(21(15)25)22(29)18-11-28-23-17(18)8-16(10-27-23)14-4-3-7-26-9-14;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);3-11,13H,12H2,1-2H3,(H,27,28);3-4,6-8,23H,2,5H2,1H3,(H,21,22)/b31-24+;;.
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 1322.86 g/mol, XLogP of 13.21, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 172953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).