bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride

C75H54Cl4F3N21O4 — CID 162055214

IUPACbis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1ccc2c(N)nccc2c1
InChIInChI=1S/2C25H17ClFN7O.C15H8ClFN4O2.C10H11N3.ClH/c2*26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,11,13H,10,12H2,(H2,29,30)(H,32,35);1-3,5,7H,6H2,(H,22,23);1-5H,6,11H2,(H2,12,13);1H
InChIKeyLYYSJMIFIZMWQN-UHFFFAOYSA-N
MW1512.21 g/mol
LogP12.95
Rot. Bonds14

About bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride

bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride (PubChem CID 162055214) has the molecular formula C75H54Cl4F3N21O4 and a molecular weight of 1512.21 g/mol. Its IUPAC name is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
PubChem CID162055214
Molecular FormulaC75H54Cl4F3N21O4
Molecular Weight1512.21 g/mol
Exact Mass1509.34
IUPAC Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1ccc2c(N)nccc2c1
InChIInChI=1S/2C25H17ClFN7O.C15H8ClFN4O2.C10H11N3.ClH/c2*26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,11,13H,10,12H2,(H2,29,30)(H,32,35);1-3,5,7H,6H2,(H,22,23);1-5H,6,11H2,(H2,12,13);1H
InChIKeyLYYSJMIFIZMWQN-UHFFFAOYSA-N
XLogP12.95
TPSA401.75 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.21
LogP ≤ 512.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane
CID 159831333
3-cyano-1-[(8-fluoro-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 163703459
1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(hydroxymethyl)pyrazole-3-carbonitrile
CID 166896396
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-3-cyanopyrazol-1-yl]methyl]-3-chloroquinoline-8-carboxamide
CID 134178607
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
5-(aminomethyl)-6-methylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide);3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;deuterio(fluoro)methane;hydrochloride
CID 163470466
1-[[8-(aminomethyl)-3-methylquinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 155129261
3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
CID 167551916
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;hydroxide
CID 161168669
sodium;1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;ethyl 1-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;methane;hydroxide
CID 159571381

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride (CID 162055214) is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride is Cl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1ccc2c(N)nccc2c1.
What is the InChIKey of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is LYYSJMIFIZMWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H17ClFN7O.C15H8ClFN4O2.C10H11N3.ClH/c2*26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29;16-10-3-9-1-8(2-12(17)14(9)19-5-10)6-21-7-11(15(22)23)13(4-18)20-21;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,11,13H,10,12H2,(H2,29,30)(H,32,35);1-3,5,7H,6H2,(H,22,23);1-5H,6,11H2,(H2,12,13);1H.
What are the key properties of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride?
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 1512.21 g/mol, XLogP of 12.95, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 162055214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).