5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide

C90H79F11N18O3 — CID 159840725

IUPAC5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4c(N)ncc5cc(F)ccc45)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cncc5ncccc45)c3)cc2C(F)(F)F)CC1.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(F)ccc12
InChIInChI=1S/C31H28F4N6O.C30H26F4N6O.C29H25F3N6O/c1-19-20(4-7-27-26-8-5-24(32)14-22(26)16-38-29(27)36)13-23(17-37-19)30(42)39-25-6-3-21(28(15-25)31(33,34)35)18-41-11-9-40(2)10-12-41;1-39-8-10-40(11-9-39)18-20-3-5-24(14-27(20)30(32,33)34)38-29(41)22-12-19(15-36-16-22)2-6-26-25-7-4-23(31)13-21(25)17-37-28(26)35;1-37-9-11-38(12-10-37)19-22-6-7-24(14-26(22)29(30,31)32)36-28(39)23-13-20(15-33-17-23)4-5-21-16-34-18-27-25(21)3-2-8-35-27/h3,5-6,8,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);3-5,7,12-17H,8-11,18H2,1H3,(H2,35,37)(H,38,41);2-3,6-8,13-18H,9-12,19H2,1H3,(H,36,39)
InChIKeyNOQISQQWSXGJJJ-UHFFFAOYSA-N
MW1669.72 g/mol
LogP14.29
Rot. Bonds12

About 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide

5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 159840725) has the molecular formula C90H79F11N18O3 and a molecular weight of 1669.72 g/mol. Its IUPAC name is 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide
PubChem CID159840725
Molecular FormulaC90H79F11N18O3
Molecular Weight1669.72 g/mol
Exact Mass1668.64
IUPAC Name5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4c(N)ncc5cc(F)ccc45)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cncc5ncccc45)c3)cc2C(F)(F)F)CC1.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(F)ccc12
InChIInChI=1S/C31H28F4N6O.C30H26F4N6O.C29H25F3N6O/c1-19-20(4-7-27-26-8-5-24(32)14-22(26)16-38-29(27)36)13-23(17-37-19)30(42)39-25-6-3-21(28(15-25)31(33,34)35)18-41-11-9-40(2)10-12-41;1-39-8-10-40(11-9-39)18-20-3-5-24(14-27(20)30(32,33)34)38-29(41)22-12-19(15-36-16-22)2-6-26-25-7-4-23(31)13-21(25)17-37-28(26)35;1-37-9-11-38(12-10-37)19-22-6-7-24(14-26(22)29(30,31)32)36-28(39)23-13-20(15-33-17-23)4-5-21-16-34-18-27-25(21)3-2-8-35-27/h3,5-6,8,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);3-5,7,12-17H,8-11,18H2,1H3,(H2,35,37)(H,38,41);2-3,6-8,13-18H,9-12,19H2,1H3,(H,36,39)
InChIKeyNOQISQQWSXGJJJ-UHFFFAOYSA-N
XLogP14.29
TPSA249.01 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.72
LogP ≤ 514.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide with MolForge

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Related Compounds

5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556004
5-[2-(1-amino-6-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556002
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146475971
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386705
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156555959
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 168842199
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(3-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291085
5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476035
3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276706
5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386708

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide (CID 159840725) is 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4c(N)ncc5cc(F)ccc45)c3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cncc5ncccc45)c3)cc2C(F)(F)F)CC1.Cc1ncc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2cc(F)ccc12.
What is the InChIKey of 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is NOQISQQWSXGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O.C30H26F4N6O.C29H25F3N6O/c1-19-20(4-7-27-26-8-5-24(32)14-22(26)16-38-29(27)36)13-23(17-37-19)30(42)39-25-6-3-21(28(15-25)31(33,34)35)18-41-11-9-40(2)10-12-41;1-39-8-10-40(11-9-39)18-20-3-5-24(14-27(20)30(32,33)34)38-29(41)22-12-19(15-36-16-22)2-6-26-25-7-4-23(31)13-21(25)17-37-28(26)35;1-37-9-11-38(12-10-37)19-22-6-7-24(14-26(22)29(30,31)32)36-28(39)23-13-20(15-33-17-23)4-5-21-16-34-18-27-25(21)3-2-8-35-27/h3,5-6,8,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42);3-5,7,12-17H,8-11,18H2,1H3,(H2,35,37)(H,38,41);2-3,6-8,13-18H,9-12,19H2,1H3,(H,36,39).
What are the key properties of 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide?
5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 1669.72 g/mol, XLogP of 14.29, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-6-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-[2-(3-amino-7-fluoroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(1,7-naphthyridin-5-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 159840725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).