bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride

C70H49Cl7F3N21O4 — CID 158233405

IUPACbis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride
SMILESC.Cl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/2C23H14Cl2FN7O.C15H8ClFN4O2.C8H8ClN3.CH4.ClH/c2*24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13;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;9-7-4-12-8-6(7)1-5(2-10)3-11-8;;/h2*1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34);1-3,5,7H,6H2,(H,22,23);1,3-4H,2,10H2,(H,11,12);1H4;1H
InChIKeyVRPVIFGQRXIWRT-UHFFFAOYSA-N
MW1553.47 g/mol
LogP14.78
Rot. Bonds14

About bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride

bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride (PubChem CID 158233405) has the molecular formula C70H49Cl7F3N21O4 and a molecular weight of 1553.47 g/mol. Its IUPAC name is bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride.

Molecular Properties

Compound Namebis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride
PubChem CID158233405
Molecular FormulaC70H49Cl7F3N21O4
Molecular Weight1553.47 g/mol
Exact Mass1549.20
IUPAC Namebis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride
SMILESC.Cl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1cnc2[nH]cc(Cl)c2c1
InChIInChI=1S/2C23H14Cl2FN7O.C15H8ClFN4O2.C8H8ClN3.CH4.ClH/c2*24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13;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;9-7-4-12-8-6(7)1-5(2-10)3-11-8;;/h2*1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34);1-3,5,7H,6H2,(H,22,23);1,3-4H,2,10H2,(H,11,12);1H4;1H
InChIKeyVRPVIFGQRXIWRT-UHFFFAOYSA-N
XLogP14.78
TPSA371.06 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.47
LogP ≤ 514.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride?
The IUPAC name of bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride (CID 158233405) is bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride.
What is the SMILES notation for bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride?
The canonical SMILES for bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride is C.Cl.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)O.NCc1cnc2[nH]cc(Cl)c2c1.
What is the InChIKey of bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride?
The InChIKey is VRPVIFGQRXIWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H14Cl2FN7O.C15H8ClFN4O2.C8H8ClN3.CH4.ClH/c2*24-15-4-14-1-12(3-19(26)21(14)28-8-15)10-33-11-17(20(5-27)32-33)23(34)31-7-13-2-16-18(25)9-30-22(16)29-6-13;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;9-7-4-12-8-6(7)1-5(2-10)3-11-8;;/h2*1-4,6,8-9,11H,7,10H2,(H,29,30)(H,31,34);1-3,5,7H,6H2,(H,22,23);1,3-4H,2,10H2,(H,11,12);1H4;1H.
What are the key properties of bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride?
bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride has a molecular weight of 1553.47 g/mol, XLogP of 14.78, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;hydrochloride is sourced from PubChem (CID 158233405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).