N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

C25H18ClF3N6O2 — CID 169237142

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3ccc(N4CCOCC4)nn23)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-4-2-18(12-20(21)25(27,28)29)32-24(36)17-11-16(13-30-14-17)1-3-19-15-31-22-5-6-23(33-35(19)22)34-7-9-37-10-8-34/h2,4-6,11-15H,7-10H2,(H,32,36)
InChIKeyFSCQSZVSTUQOOX-UHFFFAOYSA-N
MW526.91 g/mol
LogP4.29
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 169237142) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
PubChem CID169237142
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3ccc(N4CCOCC4)nn23)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-4-2-18(12-20(21)25(27,28)29)32-24(36)17-11-16(13-30-14-17)1-3-19-15-31-22-5-6-23(33-35(19)22)34-7-9-37-10-8-34/h2,4-6,11-15H,7-10H2,(H,32,36)
InChIKeyFSCQSZVSTUQOOX-UHFFFAOYSA-N
XLogP4.29
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide (CID 169237142) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3ccc(N4CCOCC4)nn23)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is FSCQSZVSTUQOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-21-4-2-18(12-20(21)25(27,28)29)32-24(36)17-11-16(13-30-14-17)1-3-19-15-31-22-5-6-23(33-35(19)22)34-7-9-37-10-8-34/h2,4-6,11-15H,7-10H2,(H,32,36).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 526.91 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 169237142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).