6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one

C31H33FN8O3 — CID 71257908

IUPAC6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C31H33FN8O3/c1-31(2,3)19-12-18-7-9-39(30(43)27(18)23(32)13-19)28-22(17-41)21(6-8-33-28)24-15-25(29(42)38(5)35-24)34-26-14-20-16-37(4)10-11-40(20)36-26/h6-9,12-15,41H,10-11,16-17H2,1-5H3,(H,34,36)
InChIKeyXDNPWALARSPOAH-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.46
Rot. Bonds5

About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one (PubChem CID 71257908) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one
PubChem CID71257908
Molecular FormulaC31H33FN8O3
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one
SMILESCN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C31H33FN8O3/c1-31(2,3)19-12-18-7-9-39(30(43)27(18)23(32)13-19)28-22(17-41)21(6-8-33-28)24-15-25(29(42)38(5)35-24)34-26-14-20-16-37(4)10-11-40(20)36-26/h6-9,12-15,41H,10-11,16-17H2,1-5H3,(H,34,36)
InChIKeyXDNPWALARSPOAH-UHFFFAOYSA-N
XLogP3.46
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one (CID 71257908) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one is CN1CCn2nc(Nc3cc(-c4ccnc(-n5ccc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)cc2C1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one?
The InChIKey is XDNPWALARSPOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-31(2,3)19-12-18-7-9-39(30(43)27(18)23(32)13-19)28-22(17-41)21(6-8-33-28)24-15-25(29(42)38(5)35-24)34-26-14-20-16-37(4)10-11-40(20)36-26/h6-9,12-15,41H,10-11,16-17H2,1-5H3,(H,34,36).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one?
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one has a molecular weight of 584.66 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 71257908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).