8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

C23H25FN6O2 — CID 44608388

IUPAC8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)c2C1=O
InChIInChI=1S/C23H25FN6O2/c1-29-8-5-15-3-2-4-19(22(15)23(29)31)28-20-11-21(25-13-18(20)24)27-16-12-26-30(14-16)17-6-9-32-10-7-17/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28)
InChIKeyTZEKLDZLVUDSHQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.88
Rot. Bonds5

About 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one

8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 44608388) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID44608388
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)c2C1=O
InChIInChI=1S/C23H25FN6O2/c1-29-8-5-15-3-2-4-19(22(15)23(29)31)28-20-11-21(25-13-18(20)24)27-16-12-26-30(14-16)17-6-9-32-10-7-17/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28)
InChIKeyTZEKLDZLVUDSHQ-UHFFFAOYSA-N
XLogP3.88
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 44608388) is 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cccc(Nc3cc(Nc4cnn(C5CCOCC5)c4)ncc3F)c2C1=O.
What is the InChIKey of 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TZEKLDZLVUDSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-8-5-15-3-2-4-19(22(15)23(29)31)28-20-11-21(25-13-18(20)24)27-16-12-26-30(14-16)17-6-9-32-10-7-17/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28).
What are the key properties of 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44608388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).