2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

C35H34FN7O3 — CID 56655454

IUPAC2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCC[C@H]1c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C(C)(C)C#N)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O3/c1-35(2,20-37)23-15-21-12-14-43(34(46)32(21)26(36)16-23)30-8-5-7-24(25(30)19-44)27-17-28(33(45)42(4)40-27)39-31-11-10-22(18-38-31)29-9-6-13-41(29)3/h5,7-8,10-12,14-18,29,44H,6,9,13,19H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeySBWLFLIZQMHGHH-LJAQVGFWSA-N
MW619.70 g/mol
LogP5.09
Rot. Bonds7

About 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 56655454) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID56655454
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCN1CCC[C@H]1c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C(C)(C)C#N)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O3/c1-35(2,20-37)23-15-21-12-14-43(34(46)32(21)26(36)16-23)30-8-5-7-24(25(30)19-44)27-17-28(33(45)42(4)40-27)39-31-11-10-22(18-38-31)29-9-6-13-41(29)3/h5,7-8,10-12,14-18,29,44H,6,9,13,19H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeySBWLFLIZQMHGHH-LJAQVGFWSA-N
XLogP5.09
TPSA129.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 56655454) is 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is CN1CCC[C@H]1c1ccc(Nc2cc(-c3cccc(-n4ccc5cc(C(C)(C)C#N)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1.
What is the InChIKey of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is SBWLFLIZQMHGHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-35(2,20-37)23-15-21-12-14-43(34(46)32(21)26(36)16-23)30-8-5-7-24(25(30)19-44)27-17-28(33(45)42(4)40-27)39-31-11-10-22(18-38-31)29-9-6-13-41(29)3/h5,7-8,10-12,14-18,29,44H,6,9,13,19H2,1-4H3,(H,38,39)/t29-/m0/s1.
What are the key properties of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 619.70 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 56655454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).