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

C28H21FN6O4 — CID 70988670

IUPACN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIInChI=1S/C28H21FN6O4/c29-21-15-18(30-27(37)20-7-4-14-34(28(20)38)19-5-2-1-3-6-19)10-11-22(21)39-25-13-12-24-31-23(16-35(24)33-25)32-26(36)17-8-9-17/h1-7,10-17H,8-9H2,(H,30,37)(H,32,36)
InChIKeyGVVAOKGDOGVPSI-UHFFFAOYSA-N
MW524.51 g/mol
LogP4.41
Rot. Bonds7

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

N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 70988670) has the molecular formula C28H21FN6O4 and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
PubChem CID70988670
Molecular FormulaC28H21FN6O4
Molecular Weight524.51 g/mol
Exact Mass524.16
IUPAC NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
InChIInChI=1S/C28H21FN6O4/c29-21-15-18(30-27(37)20-7-4-14-34(28(20)38)19-5-2-1-3-6-19)10-11-22(21)39-25-13-12-24-31-23(16-35(24)33-25)32-26(36)17-8-9-17/h1-7,10-17H,8-9H2,(H,30,37)(H,32,36)
InChIKeyGVVAOKGDOGVPSI-UHFFFAOYSA-N
XLogP4.41
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 70988670) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O.
What is the InChIKey of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is GVVAOKGDOGVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O4/c29-21-15-18(30-27(37)20-7-4-14-34(28(20)38)19-5-2-1-3-6-19)10-11-22(21)39-25-13-12-24-31-23(16-35(24)33-25)32-26(36)17-8-9-17/h1-7,10-17H,8-9H2,(H,30,37)(H,32,36).
What are the key properties of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 70988670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).