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

C31H30FN9O3 — CID 71259037

IUPAC2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2ccnc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1cc2n(n1)CCN(C)C2
InChIInChI=1S/C31H30FN9O3/c1-17-26(36-37-29(43)27(17)35-24-13-20-14-39(4)9-10-41(20)38-24)21-5-7-34-28(22(21)15-42)40-8-6-18-11-19(31(2,3)16-33)12-23(32)25(18)30(40)44/h5-8,11-13,42H,9-10,14-15H2,1-4H3,(H,37,43)(H,35,36,38)
InChIKeyXBNIZRCUABZCIH-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.26
Rot. Bonds6

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

2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 71259037) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID71259037
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2ccnc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1cc2n(n1)CCN(C)C2
InChIInChI=1S/C31H30FN9O3/c1-17-26(36-37-29(43)27(17)35-24-13-20-14-39(4)9-10-41(20)38-24)21-5-7-34-28(22(21)15-42)40-8-6-18-11-19(31(2,3)16-33)12-23(32)25(18)30(40)44/h5-8,11-13,42H,9-10,14-15H2,1-4H3,(H,37,43)(H,35,36,38)
InChIKeyXBNIZRCUABZCIH-UHFFFAOYSA-N
XLogP3.26
TPSA157.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 71259037) is 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is Cc1c(-c2ccnc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1cc2n(n1)CCN(C)C2.
What is the InChIKey of 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is XBNIZRCUABZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-17-26(36-37-29(43)27(17)35-24-13-20-14-39(4)9-10-41(20)38-24)21-5-7-34-28(22(21)15-42)40-8-6-18-11-19(31(2,3)16-33)12-23(32)25(18)30(40)44/h5-8,11-13,42H,9-10,14-15H2,1-4H3,(H,37,43)(H,35,36,38).
What are the key properties of 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 595.64 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[3-(hydroxymethyl)-4-[4-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 71259037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).