N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

C27H22FN7O4 — CID 72737558

IUPACN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22FN7O4/c1-33-14-19(27(38)35(33)18-5-3-2-4-6-18)26(37)29-17-9-10-21(20(28)13-17)39-24-12-11-23-30-22(15-34(23)32-24)31-25(36)16-7-8-16/h2-6,9-16H,7-8H2,1H3,(H,29,37)(H,31,36)
InChIKeyJFRXDVGOZQPQTN-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.75
Rot. Bonds7

About N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 72737558) has the molecular formula C27H22FN7O4 and a molecular weight of 527.52 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID72737558
Molecular FormulaC27H22FN7O4
Molecular Weight527.52 g/mol
Exact Mass527.17
IUPAC NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22FN7O4/c1-33-14-19(27(38)35(33)18-5-3-2-4-6-18)26(37)29-17-9-10-21(20(28)13-17)39-24-12-11-23-30-22(15-34(23)32-24)31-25(36)16-7-8-16/h2-6,9-16H,7-8H2,1H3,(H,29,37)(H,31,36)
InChIKeyJFRXDVGOZQPQTN-UHFFFAOYSA-N
XLogP3.75
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 72737558) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is JFRXDVGOZQPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O4/c1-33-14-19(27(38)35(33)18-5-3-2-4-6-18)26(37)29-17-9-10-21(20(28)13-17)39-24-12-11-23-30-22(15-34(23)32-24)31-25(36)16-7-8-16/h2-6,9-16H,7-8H2,1H3,(H,29,37)(H,31,36).
What are the key properties of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 527.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-1-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 72737558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).