[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol

C25H20ClF4N5O3 — CID 118954817

IUPAC[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol
SMILESOC(c1ccc(OCC(F)(F)F)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C25H20ClF4N5O3/c26-18-11-19(27)17(10-16(18)24(36)20-3-4-22(34-33-20)38-12-25(28,29)30)23-15-2-1-14(9-21(15)31-13-32-23)35-5-7-37-8-6-35/h1-4,9-11,13,24,36H,5-8,12H2
InChIKeyXBIFOHKQPCJZBA-UHFFFAOYSA-N
MW549.91 g/mol
LogP4.74
Rot. Bonds6

About [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol (PubChem CID 118954817) has the molecular formula C25H20ClF4N5O3 and a molecular weight of 549.91 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol
PubChem CID118954817
Molecular FormulaC25H20ClF4N5O3
Molecular Weight549.91 g/mol
Exact Mass549.12
IUPAC Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol
SMILESOC(c1ccc(OCC(F)(F)F)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl
InChIInChI=1S/C25H20ClF4N5O3/c26-18-11-19(27)17(10-16(18)24(36)20-3-4-22(34-33-20)38-12-25(28,29)30)23-15-2-1-14(9-21(15)31-13-32-23)35-5-7-37-8-6-35/h1-4,9-11,13,24,36H,5-8,12H2
InChIKeyXBIFOHKQPCJZBA-UHFFFAOYSA-N
XLogP4.74
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol (CID 118954817) is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol is OC(c1ccc(OCC(F)(F)F)nn1)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1Cl.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol?
The InChIKey is XBIFOHKQPCJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O3/c26-18-11-19(27)17(10-16(18)24(36)20-3-4-22(34-33-20)38-12-25(28,29)30)23-15-2-1-14(9-21(15)31-13-32-23)35-5-7-37-8-6-35/h1-4,9-11,13,24,36H,5-8,12H2.
What are the key properties of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol?
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol has a molecular weight of 549.91 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanol is sourced from PubChem (CID 118954817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).