dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate

C72H59Br2Cl4F3K2N16O9 — CID 159733325

IUPACdipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate
SMILESC.Clc1ccnc(Cl)n1.NC(=O)c1c[nH]c2ccccc12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(F)c(Br)c3)n2)c2ccccc12.Nc1ccc(F)c(Br)c1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C19H13BrFN5O.C13H9ClN4O.C9H6ClNO.C9H8N2O.C9H7NO2.C6H5BrFN.C4H2Cl2N2.CH3F.CH2O3.CH4.2K.H/c20-14-9-11(5-6-15(14)21)24-19-23-8-7-17(25-19)26-10-13(18(22)27)12-3-1-2-4-16(12)26;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;2*10-9(12)7-5-11-8-4-2-1-3-6(7)8;11-9(12)7-5-10-8-4-2-1-3-6(7)8;7-5-3-4(9)1-2-6(5)8;5-3-1-2-7-4(6)8-3;1-2;2-1-4-3;;;;/h1-10H,(H2,22,27)(H,23,24,25);1-7H,(H2,15,19);1-5,11H;1-5,11H,(H2,10,12);1-5,10H,(H,11,12);1-3H,9H2;1-2H;1H3;1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;1D;;;;;
InChIKeyDGOWFLWPOQENIT-NUBAMQIGSA-M
MW1730.18 g/mol
LogP9.75
Rot. Bonds10

About dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate

dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate (PubChem CID 159733325) has the molecular formula C72H59Br2Cl4F3K2N16O9 and a molecular weight of 1730.18 g/mol. Its IUPAC name is dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate.

Molecular Properties

Compound Namedipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate
PubChem CID159733325
Molecular FormulaC72H59Br2Cl4F3K2N16O9
Molecular Weight1730.18 g/mol
Exact Mass1725.11
IUPAC Namedipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate
SMILESC.Clc1ccnc(Cl)n1.NC(=O)c1c[nH]c2ccccc12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(F)c(Br)c3)n2)c2ccccc12.Nc1ccc(F)c(Br)c1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C19H13BrFN5O.C13H9ClN4O.C9H6ClNO.C9H8N2O.C9H7NO2.C6H5BrFN.C4H2Cl2N2.CH3F.CH2O3.CH4.2K.H/c20-14-9-11(5-6-15(14)21)24-19-23-8-7-17(25-19)26-10-13(18(22)27)12-3-1-2-4-16(12)26;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;2*10-9(12)7-5-11-8-4-2-1-3-6(7)8;11-9(12)7-5-10-8-4-2-1-3-6(7)8;7-5-3-4(9)1-2-6(5)8;5-3-1-2-7-4(6)8-3;1-2;2-1-4-3;;;;/h1-10H,(H2,22,27)(H,23,24,25);1-7H,(H2,15,19);1-5,11H;1-5,11H,(H2,10,12);1-5,10H,(H,11,12);1-3H,9H2;1-2H;1H3;1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;1D;;;;;
InChIKeyDGOWFLWPOQENIT-NUBAMQIGSA-M
XLogP9.75
TPSA405.62 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001730.18
LogP ≤ 59.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate?
The IUPAC name of dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate (CID 159733325) is dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate.
What is the SMILES notation for dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate?
The canonical SMILES for dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate is C.Clc1ccnc(Cl)n1.NC(=O)c1c[nH]c2ccccc12.NC(=O)c1cn(-c2ccnc(Cl)n2)c2ccccc12.NC(=O)c1cn(-c2ccnc(Nc3ccc(F)c(Br)c3)n2)c2ccccc12.Nc1ccc(F)c(Br)c1.O=C(Cl)c1c[nH]c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate?
The InChIKey is DGOWFLWPOQENIT-NUBAMQIGSA-M. The full InChI is InChI=1S/C19H13BrFN5O.C13H9ClN4O.C9H6ClNO.C9H8N2O.C9H7NO2.C6H5BrFN.C4H2Cl2N2.CH3F.CH2O3.CH4.2K.H/c20-14-9-11(5-6-15(14)21)24-19-23-8-7-17(25-19)26-10-13(18(22)27)12-3-1-2-4-16(12)26;14-13-16-6-5-11(17-13)18-7-9(12(15)19)8-3-1-2-4-10(8)18;2*10-9(12)7-5-11-8-4-2-1-3-6(7)8;11-9(12)7-5-10-8-4-2-1-3-6(7)8;7-5-3-4(9)1-2-6(5)8;5-3-1-2-7-4(6)8-3;1-2;2-1-4-3;;;;/h1-10H,(H2,22,27)(H,23,24,25);1-7H,(H2,15,19);1-5,11H;1-5,11H,(H2,10,12);1-5,10H,(H,11,12);1-3H,9H2;1-2H;1H3;1,3H;1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;1D;;;;;.
What are the key properties of dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate?
dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate has a molecular weight of 1730.18 g/mol, XLogP of 9.75, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-bromo-4-fluoroaniline;1-[2-(3-bromo-4-fluoroanilino)pyrimidin-4-yl]indole-3-carboxamide;1-(2-chloropyrimidin-4-yl)indole-3-carboxamide;deuterio(fluoro)methane;2,4-dichloropyrimidine;hydride;1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;oxido formate is sourced from PubChem (CID 159733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).