1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C32H37F2N5O3 — CID 171417364

IUPAC1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(=O)N1Cc2cc(C3CCN(C(=O)C(C)O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C32H37F2N5O3/c1-19(40)32(42)37-9-6-21(7-10-37)23-11-24-17-38(20(2)41)18-28(24)30(13-23)39-8-4-5-22-12-26(25-15-35-36(3)16-25)27(31(33)34)14-29(22)39/h11-16,19,21,31,40H,4-10,17-18H2,1-3H3
InChIKeyFOUZDGSWLLFUKP-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.06
Rot. Bonds5

About 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 171417364) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID171417364
Molecular FormulaC32H37F2N5O3
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(=O)N1Cc2cc(C3CCN(C(=O)C(C)O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
InChIInChI=1S/C32H37F2N5O3/c1-19(40)32(42)37-9-6-21(7-10-37)23-11-24-17-38(20(2)41)18-28(24)30(13-23)39-8-4-5-22-12-26(25-15-35-36(3)16-25)27(31(33)34)14-29(22)39/h11-16,19,21,31,40H,4-10,17-18H2,1-3H3
InChIKeyFOUZDGSWLLFUKP-UHFFFAOYSA-N
XLogP5.06
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methylcyclohexyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 171417309
4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpiperidin-2-one
CID 171417262
5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpiperidin-2-one
CID 171417342
tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate
CID 170973239
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170973220
N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]acetamide
CID 174221739
6-(8-azabicyclo[3.2.1]octan-3-yl)-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417224
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-6-(1-methylpiperidin-4-yl)-1,4-dihydroisoquinolin-3-one
CID 170973217
5-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]-1-methylpyridin-2-one
CID 171417327
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417307
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984318
acetylene;1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 145091866

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 171417364) is 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(=O)N1Cc2cc(C3CCN(C(=O)C(C)O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.
What is the InChIKey of 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is FOUZDGSWLLFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c1-19(40)32(42)37-9-6-21(7-10-37)23-11-24-17-38(20(2)41)18-28(24)30(13-23)39-8-4-5-22-12-26(25-15-35-36(3)16-25)27(31(33)34)14-29(22)39/h11-16,19,21,31,40H,4-10,17-18H2,1-3H3.
What are the key properties of 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 577.68 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 171417364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).