N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

C26H17ClF3N5O — CID 87781993

IUPACN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2cc(-c3c(-c4cccc(Cl)c4)nc4cccnn34)ccn2)cc1
InChIInChI=1S/C26H17ClF3N5O/c1-16-7-9-20(10-8-16)34(25(36)26(28,29)30)22-15-18(11-13-31-22)24-23(17-4-2-5-19(27)14-17)33-21-6-3-12-32-35(21)24/h2-15H,1H3
InChIKeyVUTINLSPGSVSCO-UHFFFAOYSA-N
MW507.90 g/mol
LogP6.65
Rot. Bonds4

About N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide

N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (PubChem CID 87781993) has the molecular formula C26H17ClF3N5O and a molecular weight of 507.90 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
PubChem CID87781993
Molecular FormulaC26H17ClF3N5O
Molecular Weight507.90 g/mol
Exact Mass507.11
IUPAC NameN-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2cc(-c3c(-c4cccc(Cl)c4)nc4cccnn34)ccn2)cc1
InChIInChI=1S/C26H17ClF3N5O/c1-16-7-9-20(10-8-16)34(25(36)26(28,29)30)22-15-18(11-13-31-22)24-23(17-4-2-5-19(27)14-17)33-21-6-3-12-32-35(21)24/h2-15H,1H3
InChIKeyVUTINLSPGSVSCO-UHFFFAOYSA-N
XLogP6.65
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide (CID 87781993) is N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is Cc1ccc(N(C(=O)C(F)(F)F)c2cc(-c3c(-c4cccc(Cl)c4)nc4cccnn34)ccn2)cc1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
The InChIKey is VUTINLSPGSVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5O/c1-16-7-9-20(10-8-16)34(25(36)26(28,29)30)22-15-18(11-13-31-22)24-23(17-4-2-5-19(27)14-17)33-21-6-3-12-32-35(21)24/h2-15H,1H3.
What are the key properties of N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide?
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide has a molecular weight of 507.90 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 87781993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).