2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide

C22H23F3N6O2 — CID 135254279

IUPAC2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
SMILESCN(CC(=O)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N6O2/c1-30(18-4-6-31(7-5-18)21(33)22(23,24)25)13-20(32)29-19-9-16-8-14(17-11-27-28-12-17)2-3-15(16)10-26-19/h2-3,8-12,18H,4-7,13H2,1H3,(H,27,28)(H,26,29,32)
InChIKeyFODOAQIFAVTTED-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.05
Rot. Bonds5

About 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide

2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide (PubChem CID 135254279) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
PubChem CID135254279
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
SMILESCN(CC(=O)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H23F3N6O2/c1-30(18-4-6-31(7-5-18)21(33)22(23,24)25)13-20(32)29-19-9-16-8-14(17-11-27-28-12-17)2-3-15(16)10-26-19/h2-3,8-12,18H,4-7,13H2,1H3,(H,27,28)(H,26,29,32)
InChIKeyFODOAQIFAVTTED-UHFFFAOYSA-N
XLogP3.05
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 163798960
N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 58082338
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
N-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]cyclohexyl]acetamide
CID 58082313
1-N,1-N-diethyl-2-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954887
2-(3-oxo-1H-isoindol-2-yl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 59224422
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
CID 166954882
N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
CID 59224427
N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
CID 140575336
4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide
CID 173495474
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 175806566
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
CID 153003597

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide?
The IUPAC name of 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide (CID 135254279) is 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide.
What is the SMILES notation for 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide?
The canonical SMILES for 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide is CN(CC(=O)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide?
The InChIKey is FODOAQIFAVTTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-30(18-4-6-31(7-5-18)21(33)22(23,24)25)13-20(32)29-19-9-16-8-14(17-11-27-28-12-17)2-3-15(16)10-26-19/h2-3,8-12,18H,4-7,13H2,1H3,(H,27,28)(H,26,29,32).
What are the key properties of 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide?
2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide has a molecular weight of 460.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide is sourced from PubChem (CID 135254279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).