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

C36H25Cl4FI2N10Na2O3 — CID 157095020

About 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

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 (PubChem CID 157095020) 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[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157095020
• Molecular Formula: C36H25Cl4FI2N10Na2O3
• Molecular Weight: 1107.27 g/mol
• Exact Mass: 1104.88
• IUPAC Name: 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
• SMILES: Cl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cncc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.N#Cc1cncc2n[nH]c(I)c12.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
• InChI: InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.CH3F.CH2O3.ClH.2Na.H/c18-13-4-11-3-10(1-2-14(11)22-7-13)9-24-15-8-21-6-12(5-20)16(15)17(19)23-24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-6-4(1-9)2-10-3-5(6)11-12-7;1-2;2-1-4-3;;;;/h1-4,6-8H,9H2;1-4,6H,5H2;2-3H,(H,11,12);1H3;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/i;;;1D
• InChIKey: DQRSWGCKGCGARU-LZQBWTNVSA-M
• XLogP: 2.78
• TPSA: 195.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.27
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.ClCc1ccc2ncc(Cl)cc2c1.N#Cc1cncc2c1c(I)nn2Cc1ccc2ncc(Cl)cc2c1.N#Cc1cncc2n[nH]c(I)c12.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[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride?

The InChIKey is DQRSWGCKGCGARU-LZQBWTNVSA-M. The full InChI is InChI=1S/C17H9ClIN5.C10H7Cl2N.C7H3IN4.CH3F.CH2O3.ClH.2Na.H/c18-13-4-11-3-10(1-2-14(11)22-7-13)9-24-15-8-21-6-12(5-20)16(15)17(19)23-24;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;8-7-6-4(1-9)2-10-3-5(6)11-12-7;1-2;2-1-4-3;;;;/h1-4,6-8H,9H2;1-4,6H,5H2;2-3H,(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[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride?

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 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[3,4-c]pyridine-4-carbonitrile;deuterio(fluoro)methane;hydride;3-iodo-2H-pyrazolo[3,4-c]pyridine-4-carbonitrile;oxido formate;hydrochloride is sourced from PubChem (CID 157095020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).