2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

C35H30FN7O5 — CID 87132371

IUPAC2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H30FN7O5/c1-35(2,20-37)23-15-21-9-10-43(34(47)31(21)26(36)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-19H,11-14H2,1-3H3,(H,38,39)
InChIKeyKIDYJJSTJYBCCX-UHFFFAOYSA-N
MW647.67 g/mol
LogP4.12
Rot. Bonds7

About 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 87132371) has the molecular formula C35H30FN7O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID87132371
Molecular FormulaC35H30FN7O5
Molecular Weight647.67 g/mol
Exact Mass647.23
IUPAC Name2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H30FN7O5/c1-35(2,20-37)23-15-21-9-10-43(34(47)31(21)26(36)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-19H,11-14H2,1-3H3,(H,38,39)
InChIKeyKIDYJJSTJYBCCX-UHFFFAOYSA-N
XLogP4.12
TPSA152.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 87132371) is 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is Cn1nc(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is KIDYJJSTJYBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O5/c1-35(2,20-37)23-15-21-9-10-43(34(47)31(21)26(36)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-19H,11-14H2,1-3H3,(H,38,39).
What are the key properties of 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?
2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 647.67 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[2-formyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 87132371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).