[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate

C27H17F5N6O3 — CID 166734063

IUPAC[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(COC(=O)C(F)(F)F)c(C#Cc2cnc3cccnn23)c1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C27H17F5N6O3/c28-19-10-18(11-20(29)13-19)23-7-9-35-38(23)26(40)36-21-5-3-17(15-41-25(39)27(30,31)32)16(12-21)4-6-22-14-33-24-2-1-8-34-37(22)24/h1-3,5,8-14,23H,7,15H2,(H,36,40)
InChIKeyBJVCFEKFXATPNX-UHFFFAOYSA-N
MW568.46 g/mol
LogP4.98
Rot. Bonds4

About [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate

[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 166734063) has the molecular formula C27H17F5N6O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID166734063
Molecular FormulaC27H17F5N6O3
Molecular Weight568.46 g/mol
Exact Mass568.13
IUPAC Name[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(COC(=O)C(F)(F)F)c(C#Cc2cnc3cccnn23)c1)N1N=CCC1c1cc(F)cc(F)c1
InChIInChI=1S/C27H17F5N6O3/c28-19-10-18(11-20(29)13-19)23-7-9-35-38(23)26(40)36-21-5-3-17(15-41-25(39)27(30,31)32)16(12-21)4-6-22-14-33-24-2-1-8-34-37(22)24/h1-3,5,8-14,23H,7,15H2,(H,36,40)
InChIKeyBJVCFEKFXATPNX-UHFFFAOYSA-N
XLogP4.98
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 54.98
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 [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate (CID 166734063) is [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate is O=C(Nc1ccc(COC(=O)C(F)(F)F)c(C#Cc2cnc3cccnn23)c1)N1N=CCC1c1cc(F)cc(F)c1.
What is the InChIKey of [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is BJVCFEKFXATPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N6O3/c28-19-10-18(11-20(29)13-19)23-7-9-35-38(23)26(40)36-21-5-3-17(15-41-25(39)27(30,31)32)16(12-21)4-6-22-14-33-24-2-1-8-34-37(22)24/h1-3,5,8-14,23H,7,15H2,(H,36,40).
What are the key properties of [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate?
[4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 568.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]amino]-2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 166734063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).