1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one

C21H22F2N4O — CID 146882570

IUPAC1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)CN1CCC(C(F)F)CC1
InChIInChI=1S/C21H22F2N4O/c22-21(23)14-3-5-27(6-4-14)13-20(28)9-19-8-17-7-15(18-11-25-26-12-18)1-2-16(17)10-24-19/h1-2,7-8,10-12,14,21H,3-6,9,13H2,(H,25,26)
InChIKeySTTYVNZQERGZDT-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.71
Rot. Bonds6

About 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one

1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 146882570) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one
PubChem CID146882570
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)CN1CCC(C(F)F)CC1
InChIInChI=1S/C21H22F2N4O/c22-21(23)14-3-5-27(6-4-14)13-20(28)9-19-8-17-7-15(18-11-25-26-12-18)1-2-16(17)10-24-19/h1-2,7-8,10-12,14,21H,3-6,9,13H2,(H,25,26)
InChIKeySTTYVNZQERGZDT-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one with MolForge

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Related Compounds

N-methyl-4-[6-oxo-1-[2-[3-(1H-pyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168293336
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
US11479551, Example 4-222
CID 166176056
2-(2-fluorophenyl)-1-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92424770
(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone;trihydrochloride
CID 22032221
(4-fluorophenyl)-[1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
CID 22032222
1-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]-3-phenylpropan-2-one
CID 24821849
2-[4-[4-[[3-methyl-4-[6-(trifluoromethyl)pyridin-3-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 24866305
N-[3-(4-Pyridin-4-yl-1H-pyrazol-3-yl)-phenyl]-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44621794
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 44622001
1-(3-Pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 56942970
2-[4-[4-[[(3R)-3-methyl-4-[6-(trifluoromethyl)pyridin-3-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 57999549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one (CID 146882570) is 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one is O=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)CN1CCC(C(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The InChIKey is STTYVNZQERGZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c22-21(23)14-3-5-27(6-4-14)13-20(28)9-19-8-17-7-15(18-11-25-26-12-18)1-2-16(17)10-24-19/h1-2,7-8,10-12,14,21H,3-6,9,13H2,(H,25,26).
What are the key properties of 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 384.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)piperidin-1-yl]-3-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 146882570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).