N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide

C22H17F3N4O — CID 140575336

IUPACN-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C(F)(F)F)c1-c1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C22H17F3N4O/c1-2-20(30)29-18-5-3-4-17(22(23,24)25)21(18)19-9-15-8-13(16-11-27-28-12-16)6-7-14(15)10-26-19/h3-12H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyANHHCSOOPHCTFC-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.66
Rot. Bonds4

About N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide

N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 140575336) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
PubChem CID140575336
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC NameN-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C(F)(F)F)c1-c1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C22H17F3N4O/c1-2-20(30)29-18-5-3-4-17(22(23,24)25)21(18)19-9-15-8-13(16-11-27-28-12-16)6-7-14(15)10-26-19/h3-12H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyANHHCSOOPHCTFC-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 58082338
N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
CID 59224427
N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]propanamide
CID 66854523
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 163798960
2-(3-oxo-1H-isoindol-2-yl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 59224422
N-[2-methyl-5-[6-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyridazin-3-yl]phenyl]propanamide
CID 27260731
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578741
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
N-[2-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]propanamide
CID 66913281

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide (CID 140575336) is N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide is CCC(=O)Nc1cccc(C(F)(F)F)c1-c1cc2cc(-c3cn[nH]c3)ccc2cn1.
What is the InChIKey of N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ANHHCSOOPHCTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-2-20(30)29-18-5-3-4-17(22(23,24)25)21(18)19-9-15-8-13(16-11-27-28-12-16)6-7-14(15)10-26-19/h3-12H,2H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide?
N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.40 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 140575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).