N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

C25H23F3N8O2 — CID 176842465

IUPACN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc3ncc(C#Cc4cncc(C(=O)Nc5cc(C(F)(F)F)on5)c4)n3n2)C[C@H](C)N1C
InChIInChI=1S/C25H23F3N8O2/c1-15-13-35(14-16(2)34(15)3)23-7-6-22-30-12-19(36(22)32-23)5-4-17-8-18(11-29-10-17)24(37)31-21-9-20(38-33-21)25(26,27)28/h6-12,15-16H,13-14H2,1-3H3,(H,31,33,37)/t15-,16+
InChIKeyZWZKVZPASFOYHF-IYBDPMFKSA-N
MW524.51 g/mol
LogP3.31
Rot. Bonds3

About N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide

N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 176842465) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
PubChem CID176842465
Molecular FormulaC25H23F3N8O2
Molecular Weight524.51 g/mol
Exact Mass524.19
IUPAC NameN-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc3ncc(C#Cc4cncc(C(=O)Nc5cc(C(F)(F)F)on5)c4)n3n2)C[C@H](C)N1C
InChIInChI=1S/C25H23F3N8O2/c1-15-13-35(14-16(2)34(15)3)23-7-6-22-30-12-19(36(22)32-23)5-4-17-8-18(11-29-10-17)24(37)31-21-9-20(38-33-21)25(26,27)28/h6-12,15-16H,13-14H2,1-3H3,(H,31,33,37)/t15-,16+
InChIKeyZWZKVZPASFOYHF-IYBDPMFKSA-N
XLogP3.31
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide (CID 176842465) is N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is C[C@@H]1CN(c2ccc3ncc(C#Cc4cncc(C(=O)Nc5cc(C(F)(F)F)on5)c4)n3n2)C[C@H](C)N1C.
What is the InChIKey of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
The InChIKey is ZWZKVZPASFOYHF-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H23F3N8O2/c1-15-13-35(14-16(2)34(15)3)23-7-6-22-30-12-19(36(22)32-23)5-4-17-8-18(11-29-10-17)24(37)31-21-9-20(38-33-21)25(26,27)28/h6-12,15-16H,13-14H2,1-3H3,(H,31,33,37)/t15-,16+.
What are the key properties of N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide?
N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-5-[2-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 176842465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).