N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide

C22H19F3N4O2 — CID 178011469

IUPACN-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide
SMILESC=C(c1nc(/C=C/CNC(=O)c2ccc(OC)cn2)cc2c(N)cccc12)C(F)(F)F
InChIInChI=1S/C22H19F3N4O2/c1-13(22(23,24)25)20-16-6-3-7-18(26)17(16)11-14(29-20)5-4-10-27-21(30)19-9-8-15(31-2)12-28-19/h3-9,11-12H,1,10,26H2,2H3,(H,27,30)/b5-4+
InChIKeyOFDMAVOTAJQGLQ-SNAWJCMRSA-N
MW428.41 g/mol
LogP4.24
Rot. Bonds6

About N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide

N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide (PubChem CID 178011469) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide
PubChem CID178011469
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC NameN-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide
SMILESC=C(c1nc(/C=C/CNC(=O)c2ccc(OC)cn2)cc2c(N)cccc12)C(F)(F)F
InChIInChI=1S/C22H19F3N4O2/c1-13(22(23,24)25)20-16-6-3-7-18(26)17(16)11-14(29-20)5-4-10-27-21(30)19-9-8-15(31-2)12-28-19/h3-9,11-12H,1,10,26H2,2H3,(H,27,30)/b5-4+
InChIKeyOFDMAVOTAJQGLQ-SNAWJCMRSA-N
XLogP4.24
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide
CID 178010732
methyl 2-[(5-methoxypyridine-2-carbonyl)amino]acetate
CID 70798080
methyl (E)-4-[[5-[(2-methylpropan-2-yl)oxy]pyridine-2-carbonyl]amino]but-2-enoate
CID 146141885
5-[2-(4-methoxyphenoxy)ethylamino]-N-prop-2-enylpyridine-2-carboxamide
CID 109180300
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 81320128
N-(2-amino-2-oxoethyl)-5-methoxypyridine-2-carboxamide
CID 70798134
5-[2-(4-methoxyphenyl)ethylamino]-N-prop-2-enylpyridine-2-carboxamide
CID 109180272
cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide
CID 178010426
5-[2-(3-methoxyphenyl)ethylamino]-N-prop-2-enylpyridine-2-carboxamide
CID 109180271
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
N-[(E)-3-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]prop-2-enyl]-1-methylpyrazole-3-carboxamide
CID 178011136
5-(3-fluoroanilino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190439

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide (CID 178011469) is N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide is C=C(c1nc(/C=C/CNC(=O)c2ccc(OC)cn2)cc2c(N)cccc12)C(F)(F)F.
What is the InChIKey of N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is OFDMAVOTAJQGLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-13(22(23,24)25)20-16-6-3-7-18(26)17(16)11-14(29-20)5-4-10-27-21(30)19-9-8-15(31-2)12-28-19/h3-9,11-12H,1,10,26H2,2H3,(H,27,30)/b5-4+.
What are the key properties of N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide?
N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 178011469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).