2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile

C25H18Cl2FN5O — CID 164929917

IUPAC2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)nn1)c1cc(-c2ccnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C25H18Cl2FN5O/c26-21-13-22(28)19(12-18(21)20(14-29)23-3-4-25(27)32-31-23)16-5-6-30-24-11-15(1-2-17(16)24)33-7-9-34-10-8-33/h1-6,11-13,20H,7-10H2
InChIKeyYBBMEQCHFCZDMM-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.63
Rot. Bonds4

About 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile

2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile (PubChem CID 164929917) has the molecular formula C25H18Cl2FN5O and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile
PubChem CID164929917
Molecular FormulaC25H18Cl2FN5O
Molecular Weight494.36 g/mol
Exact Mass493.09
IUPAC Name2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile
SMILESN#CC(c1ccc(Cl)nn1)c1cc(-c2ccnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C25H18Cl2FN5O/c26-21-13-22(28)19(12-18(21)20(14-29)23-3-4-25(27)32-31-23)16-5-6-30-24-11-15(1-2-17(16)24)33-7-9-34-10-8-33/h1-6,11-13,20H,7-10H2
InChIKeyYBBMEQCHFCZDMM-UHFFFAOYSA-N
XLogP5.63
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929903
(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929889
(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929961
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
[5-(2-amino-8-fluoro-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 167579919
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
CID 118954756
2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-(3-chloro-2-pyridinyl)acetamide
CID 118954995
6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
CID 118954862
[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 118954836
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[4-(hydroxymethyl)-1,3-thiazol-2-yl]methanol
CID 118954746
[2-chloro-4-fluoro-5-[7-(1,4-oxazepan-4-yl)quinazolin-4-yl]phenyl]-(1-methyl-2H-pyridin-6-yl)methanol
CID 135268595
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744962

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile?
The IUPAC name of 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile (CID 164929917) is 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile is N#CC(c1ccc(Cl)nn1)c1cc(-c2ccnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile?
The InChIKey is YBBMEQCHFCZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O/c26-21-13-22(28)19(12-18(21)20(14-29)23-3-4-25(27)32-31-23)16-5-6-30-24-11-15(1-2-17(16)24)33-7-9-34-10-8-33/h1-6,11-13,20H,7-10H2.
What are the key properties of 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile?
2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile has a molecular weight of 494.36 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile is sourced from PubChem (CID 164929917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).