6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C24H27BrF2N4O2 — CID 139374356

IUPAC6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOCC(F)(F)CN1CCc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cn1
InChIInChI=1S/C24H27BrF2N4O2/c1-32-15-24(26,27)14-30-10-9-17-18(23(30)20-7-5-16(25)12-28-20)6-8-21-19(17)13-29-31(21)22-4-2-3-11-33-22/h5-8,12-13,22-23H,2-4,9-11,14-15H2,1H3
InChIKeyPEIGGOUKFCCLNE-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.12
Rot. Bonds6

About 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 139374356) has the molecular formula C24H27BrF2N4O2 and a molecular weight of 521.41 g/mol. Its IUPAC name is 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID139374356
Molecular FormulaC24H27BrF2N4O2
Molecular Weight521.41 g/mol
Exact Mass520.13
IUPAC Name6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESCOCC(F)(F)CN1CCc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cn1
InChIInChI=1S/C24H27BrF2N4O2/c1-32-15-24(26,27)14-30-10-9-17-18(23(30)20-7-5-16(25)12-28-20)6-8-21-19(17)13-29-31(21)22-4-2-3-11-33-22/h5-8,12-13,22-23H,2-4,9-11,14-15H2,1H3
InChIKeyPEIGGOUKFCCLNE-UHFFFAOYSA-N
XLogP5.12
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-3-methoxy-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 175740413
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 162383678
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylpropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 158596691
tert-butyl 3-[3,5-difluoro-4-[3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
CID 139374296
(8R)-6-(4-bromo-2-methoxyphenyl)-7-[[3-(fluoromethyl)oxetan-3-yl]methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
CID 134478362
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 146267027
(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 146518471
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The IUPAC name of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 139374356) is 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The canonical SMILES for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is COCC(F)(F)CN1CCc2c(ccc3c2cnn3C2CCCCO2)C1c1ccc(Br)cn1.
What is the InChIKey of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The InChIKey is PEIGGOUKFCCLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N4O2/c1-32-15-24(26,27)14-30-10-9-17-18(23(30)20-7-5-16(25)12-28-20)6-8-21-19(17)13-29-31(21)22-4-2-3-11-33-22/h5-8,12-13,22-23H,2-4,9-11,14-15H2,1H3.
What are the key properties of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 521.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 139374356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).