2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

C35H34FN7O3 — CID 123262112

IUPAC2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@@H]2CCCN2C)cn1
InChIInChI=1S/C35H34FN7O3/c1-20-31(40-41-33(45)32(20)39-29-11-10-22(17-38-29)27-9-6-13-42(27)4)24-7-5-8-28(25(24)18-44)43-14-12-21-15-23(35(2,3)19-37)16-26(36)30(21)34(43)46/h5,7-8,10-12,14-17,27,44H,6,9,13,18H2,1-4H3,(H,41,45)(H,38,39,40)/t27-/m0/s1
InChIKeyVDJDDRNWJAPJEY-MHZLTWQESA-N
MW619.70 g/mol
LogP5.39
Rot. Bonds7

About 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 123262112) 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-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID123262112
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Name2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@@H]2CCCN2C)cn1
InChIInChI=1S/C35H34FN7O3/c1-20-31(40-41-33(45)32(20)39-29-11-10-22(17-38-29)27-9-6-13-42(27)4)24-7-5-8-28(25(24)18-44)43-14-12-21-15-23(35(2,3)19-37)16-26(36)30(21)34(43)46/h5,7-8,10-12,14-17,27,44H,6,9,13,18H2,1-4H3,(H,41,45)(H,38,39,40)/t27-/m0/s1
InChIKeyVDJDDRNWJAPJEY-MHZLTWQESA-N
XLogP5.39
TPSA139.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 123957685
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
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 123286825
6-tert-butyl-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]phthalazin-1-one
CID 71258994
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
CID 46909288
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908322
8-fluoro-6-(2-methylbut-3-yn-2-yl)-2-[2-methyl-3-[1-methyl-5-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one;(3E)-2,2,3-trimethyl-5-methylidenehepta-3,6-dienenitrile
CID 144695690
N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
CID 155787469
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961398
N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540391
6-tert-butyl-2-[3-[5-[[5-[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 123717444
4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 67995861

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 123262112) is 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is Cc1c(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2CO)n[nH]c(=O)c1Nc1ccc([C@@H]2CCCN2C)cn1.
What is the InChIKey of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is VDJDDRNWJAPJEY-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-20-31(40-41-33(45)32(20)39-29-11-10-22(17-38-29)27-9-6-13-42(27)4)24-7-5-8-28(25(24)18-44)43-14-12-21-15-23(35(2,3)19-37)16-26(36)30(21)34(43)46/h5,7-8,10-12,14-17,27,44H,6,9,13,18H2,1-4H3,(H,41,45)(H,38,39,40)/t27-/m0/s1.
What are the key properties of 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 619.70 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 123262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).