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

C23H26FN7O — CID 44608551

IUPAC8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4cnn(C5CCNCC5)c4)ncc3F)c2C1=O
InChIInChI=1S/C23H26FN7O/c1-30-10-7-15-3-2-4-19(22(15)23(30)32)29-20-11-21(26-13-18(20)24)28-16-12-27-31(14-16)17-5-8-25-9-6-17/h2-4,11-14,17,25H,5-10H2,1H3,(H2,26,28,29)
InChIKeyMDIVDPTUGRQOQJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.46
Rot. Bonds5

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

8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 44608551) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID44608551
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cccc(Nc3cc(Nc4cnn(C5CCNCC5)c4)ncc3F)c2C1=O
InChIInChI=1S/C23H26FN7O/c1-30-10-7-15-3-2-4-19(22(15)23(30)32)29-20-11-21(26-13-18(20)24)28-16-12-27-31(14-16)17-5-8-25-9-6-17/h2-4,11-14,17,25H,5-10H2,1H3,(H2,26,28,29)
InChIKeyMDIVDPTUGRQOQJ-UHFFFAOYSA-N
XLogP3.46
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 44608551) is 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cccc(Nc3cc(Nc4cnn(C5CCNCC5)c4)ncc3F)c2C1=O.
What is the InChIKey of 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is MDIVDPTUGRQOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-30-10-7-15-3-2-4-19(22(15)23(30)32)29-20-11-21(26-13-18(20)24)28-16-12-27-31(14-16)17-5-8-25-9-6-17/h2-4,11-14,17,25H,5-10H2,1H3,(H2,26,28,29).
What are the key properties of 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one?
8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]amino]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44608551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).