2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

C31H28FN9O3 — CID 86676939

IUPAC2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1
InChIInChI=1S/C31H28FN9O3/c1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,35,37)
InChIKeyFYVKHUKCHSMERG-UHFFFAOYSA-N
MW593.62 g/mol
LogP3.28
Rot. Bonds6

About 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 86676939) has the molecular formula C31H28FN9O3 and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID86676939
Molecular FormulaC31H28FN9O3
Molecular Weight593.62 g/mol
Exact Mass593.23
IUPAC Name2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1
InChIInChI=1S/C31H28FN9O3/c1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,35,37)
InChIKeyFYVKHUKCHSMERG-UHFFFAOYSA-N
XLogP3.28
TPSA143.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 86676939) is 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is CN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C#N)cc(F)c6c5=O)c4C=O)nn(C)c3=O)cc2C1.
What is the InChIKey of 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is FYVKHUKCHSMERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O3/c1-31(2,17-33)19-11-18-6-8-40(30(44)27(18)23(32)12-19)28-22(16-42)21(5-7-34-28)24-14-25(29(43)39(4)36-24)35-26-13-20-15-38(3)9-10-41(20)37-26/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,35,37).
What are the key properties of 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 593.62 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[3-formyl-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 86676939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).