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

C38H27Cl4FI2N8Na2O3 — CID 160520439

IUPACdisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride
SMILESCl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1ccnc2[nH]cc(I)c12.N#Cc1ccnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C18H10ClIN4.C10H7Cl2N.C8H4IN3.CH3F.CH2O3.ClH.2Na.H/c19-14-6-13-5-11(1-2-16(13)23-8-14)9-24-10-15(20)17-12(7-21)3-4-22-18(17)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;9-6-4-12-8-7(6)5(3-10)1-2-11-8;1-2;2-1-4-3;;;;/h1-6,8,10H,9H2;1-4,6H,5H2;1-2,4H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyUZMIYGHGVAQNMV-LZQBWTNVSA-M
MW1105.29 g/mol
LogP3.99
Rot. Bonds4

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

disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride (PubChem CID 160520439) has the molecular formula C38H27Cl4FI2N8Na2O3 and a molecular weight of 1105.29 g/mol. Its IUPAC name is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride.

Molecular Properties

Compound Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride
PubChem CID160520439
Molecular FormulaC38H27Cl4FI2N8Na2O3
Molecular Weight1105.29 g/mol
Exact Mass1102.89
IUPAC Namedisodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride
SMILESCl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1ccnc2[nH]cc(I)c12.N#Cc1ccnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C18H10ClIN4.C10H7Cl2N.C8H4IN3.CH3F.CH2O3.ClH.2Na.H/c19-14-6-13-5-11(1-2-16(13)23-8-14)9-24-10-15(20)17-12(7-21)3-4-22-18(17)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;9-6-4-12-8-7(6)5(3-10)1-2-11-8;1-2;2-1-4-3;;;;/h1-6,8,10H,9H2;1-4,6H,5H2;1-2,4H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D;;;;;
InChIKeyUZMIYGHGVAQNMV-LZQBWTNVSA-M
XLogP3.99
TPSA169.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001105.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride with MolForge

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Related Compounds

3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]quinoline;5-iodo-7H-pyrrolo[2,3-d]pyrimidine
CID 158131366
3-chloro-6-(chloromethyl)quinoline;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidine-4-carbonitrile;5-iodo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 159826716
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;7-[(3-chloroquinolin-6-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine;5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160329435

Frequently Asked Questions

What is the IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride?
The IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride (CID 160520439) is disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride.
What is the SMILES notation for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride?
The canonical SMILES for disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride is Cl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1ccnc2[nH]cc(I)c12.N#Cc1ccnc2c1c(I)cn2Cc1ccc2ncc(Cl)cc2c1.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-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride?
The InChIKey is UZMIYGHGVAQNMV-LZQBWTNVSA-M. The full InChI is InChI=1S/C18H10ClIN4.C10H7Cl2N.C8H4IN3.CH3F.CH2O3.ClH.2Na.H/c19-14-6-13-5-11(1-2-16(13)23-8-14)9-24-10-15(20)17-12(7-21)3-4-22-18(17)24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;9-6-4-12-8-7(6)5(3-10)1-2-11-8;1-2;2-1-4-3;;;;/h1-6,8,10H,9H2;1-4,6H,5H2;1-2,4H,(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-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride?
disodium;3-chloro-6-(chloromethyl)quinoline;1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride has a molecular weight of 1105.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-iodopyrrolo[2,3-b]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;oxido formate;hydrochloride is sourced from PubChem (CID 160520439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).