N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate

C89H81Cl3F7N14O13S3+ — CID 159034885

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate
SMILESCC#CC#CC#CS.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCn1cc(-c2ccc3c(c2)CC/C3=[N+](\C)O)c(-c2ccncc2)n1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O.O.O
InChIInChI=1S/C23H18ClF2N3O3S.C21H16ClF3N4O3.C21H23N4O.C17H14ClF2N3O3S.C7H4S.3H2O/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-3-12-25-14-19(21(23-25)15-8-10-22-11-9-15)17-4-6-18-16(13-17)5-7-20(18)24(2)26;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;1-2-3-4-5-6-7-8;;;/h3-8,10-12,29H,2,9H2,1H3,(H,27,28);2-11H,1H3,(H,26,30)(H2,28,29,31);4,6,8-11,13-14,26H,3,5,7,12H2,1-2H3;3-4,6-8,23H,2,5H2,1H3,(H,21,22);8H,1H3;3*1H2/q;;+1;;;;;
InChIKeyABRXRWIKXZBWCI-UHFFFAOYSA-N
MW1890.26 g/mol
LogP17.19
Rot. Bonds22

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate (PubChem CID 159034885) has the molecular formula C89H81Cl3F7N14O13S3+ and a molecular weight of 1890.26 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate
PubChem CID159034885
Molecular FormulaC89H81Cl3F7N14O13S3+
Molecular Weight1890.26 g/mol
Exact Mass1887.42
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate
SMILESCC#CC#CC#CS.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCn1cc(-c2ccc3c(c2)CC/C3=[N+](\C)O)c(-c2ccncc2)n1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O.O.O
InChIInChI=1S/C23H18ClF2N3O3S.C21H16ClF3N4O3.C21H23N4O.C17H14ClF2N3O3S.C7H4S.3H2O/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-3-12-25-14-19(21(23-25)15-8-10-22-11-9-15)17-4-6-18-16(13-17)5-7-20(18)24(2)26;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;1-2-3-4-5-6-7-8;;;/h3-8,10-12,29H,2,9H2,1H3,(H,27,28);2-11H,1H3,(H,26,30)(H2,28,29,31);4,6,8-11,13-14,26H,3,5,7,12H2,1-2H3;3-4,6-8,23H,2,5H2,1H3,(H,21,22);8H,1H3;3*1H2/q;;+1;;;;;
InChIKeyABRXRWIKXZBWCI-UHFFFAOYSA-N
XLogP17.19
TPSA424.64 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.26
LogP ≤ 517.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate with MolForge

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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-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(NE)-N-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 172983532
4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;bis(N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide);N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-(4-methylphenyl)-6-[[2-(4-methyl-3H-pyrrol-2-yl)-4-pyridinyl]oxy]-3H-indol-2-amine
CID 160663616
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-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate (CID 159034885) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate is CC#CC#CC#CS.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.CCCn1cc(-c2ccc3c(c2)CC/C3=[N+](\C)O)c(-c2ccncc2)n1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.O.O.O.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate?
The InChIKey is ABRXRWIKXZBWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O3S.C21H16ClF3N4O3.C21H23N4O.C17H14ClF2N3O3S.C7H4S.3H2O/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13;1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-3-12-25-14-19(21(23-25)15-8-10-22-11-9-15)17-4-6-18-16(13-17)5-7-20(18)24(2)26;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;1-2-3-4-5-6-7-8;;;/h3-8,10-12,29H,2,9H2,1H3,(H,27,28);2-11H,1H3,(H,26,30)(H2,28,29,31);4,6,8-11,13-14,26H,3,5,7,12H2,1-2H3;3-4,6-8,23H,2,5H2,1H3,(H,21,22);8H,1H3;3*1H2/q;;+1;;;;;.
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate has a molecular weight of 1890.26 g/mol, XLogP of 17.19, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;(Z)-hydroxy-methyl-[5-(1-propyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]azanium;trihydrate is sourced from PubChem (CID 159034885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).