disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride

C36H25Cl4FI2N10Na2O3 — CID 159713052

IUPACdisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride
SMILESCl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cc2c(I)[nH]nc2cn1.N#Cc1cc2c(I)nn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.CH3F.CH2O3.ClH.2Na.H/c18-12-4-11-3-10(1-2-15(11)22-7-12)9-24-16-8-21-13(6-20)5-14(16)17(19)23-24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-5-1-4(2-9)10-3-6(5)11-12-7;1-2;2-1-4-3;;;;/h1-5,7-8H,9H2;1-4,6H,5H2;1,3H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyGVSLEAWJGRXPJC-LZQBWTNVSA-M
MW1107.27 g/mol
LogP2.78
Rot. Bonds4

About disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride

disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride (PubChem CID 159713052) has the molecular formula C36H25Cl4FI2N10Na2O3 and a molecular weight of 1107.27 g/mol. Its IUPAC name is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride.

Molecular Properties

Compound Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride
PubChem CID159713052
Molecular FormulaC36H25Cl4FI2N10Na2O3
Molecular Weight1107.27 g/mol
Exact Mass1104.88
IUPAC Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride
SMILESCl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cc2c(I)[nH]nc2cn1.N#Cc1cc2c(I)nn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.CH3F.CH2O3.ClH.2Na.H/c18-12-4-11-3-10(1-2-15(11)22-7-12)9-24-16-8-21-13(6-20)5-14(16)17(19)23-24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-5-1-4(2-9)10-3-6(5)11-12-7;1-2;2-1-4-3;;;;/h1-5,7-8H,9H2;1-4,6H,5H2;1,3H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyGVSLEAWJGRXPJC-LZQBWTNVSA-M
XLogP2.78
TPSA195.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride with MolForge

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Related Compounds

disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride
CID 157095020
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;3-chloro-6-(chloromethyl)quinoline;4-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine
CID 158834991
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;2-deuterio-2-fluoroethaneperoxoic acid;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
CID 158945945
dipotassium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[3,2-c]pyridine-4-carbonitrile;hydride;3-iodo-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile;oxido formate
CID 159828900
3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile;3-iodo-2H-pyrazolo[4,3-c]pyridine-4-carbonitrile
CID 161171437
3-chloro-6-[(4-chloro-3-iodopyrazolo[4,3-c]pyridin-1-yl)methyl]-7,8-dihydroquinoline;3-chloro-6-(chloromethyl)quinoline;4-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;methane
CID 161517096
3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane
CID 165020633

Frequently Asked Questions

What is the IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride?
The IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride (CID 159713052) is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride.
What is the SMILES notation for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride?
The canonical SMILES for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride is Cl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cc2c(I)[nH]nc2cn1.N#Cc1cc2c(I)nn(Cc3ccc4ncc(Cl)cc4c3)c2cn1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride?
The InChIKey is GVSLEAWJGRXPJC-LZQBWTNVSA-M. The full InChI is InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.CH3F.CH2O3.ClH.2Na.H/c18-12-4-11-3-10(1-2-15(11)22-7-12)9-24-16-8-21-13(6-20)5-14(16)17(19)23-24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-5-1-4(2-9)10-3-6(5)11-12-7;1-2;2-1-4-3;;;;/h1-5,7-8H,9H2;1-4,6H,5H2;1,3H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;.
What are the key properties of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride?
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride has a molecular weight of 1107.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[5,4-c]pyridine-5-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-5-carbonitrile;oxido formate;hydrochloride is sourced from PubChem (CID 159713052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).