N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide

C31H25F2N6O3+ — CID 163505350

IUPACN-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C(/Cc1cn2nc(Oc3ccc(NC(=O)c4ccc(C)c(-c5ccc(F)cc5)[nH+]4)cc3F)ccc2n1)C(=O)C1CC1
InChIInChI=1S/C31H24F2N6O3/c1-17-2-10-25(37-29(17)18-5-7-20(32)8-6-18)31(41)36-21-9-11-26(23(33)14-21)42-28-13-12-27-35-22(16-39(27)38-28)15-24(34)30(40)19-3-4-19/h2,5-14,16,19,34H,3-4,15H2,1H3,(H,36,41)/p+1/b34-24-
InChIKeyCYCYVIOJFKIXBH-BCJTWVECSA-O
MW567.58 g/mol
LogP5.38
Rot. Bonds9

About N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide

N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide (PubChem CID 163505350) has the molecular formula C31H25F2N6O3+ and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide
PubChem CID163505350
Molecular FormulaC31H25F2N6O3+
Molecular Weight567.58 g/mol
Exact Mass567.20
IUPAC NameN-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C(/Cc1cn2nc(Oc3ccc(NC(=O)c4ccc(C)c(-c5ccc(F)cc5)[nH+]4)cc3F)ccc2n1)C(=O)C1CC1
InChIInChI=1S/C31H24F2N6O3/c1-17-2-10-25(37-29(17)18-5-7-20(32)8-6-18)31(41)36-21-9-11-26(23(33)14-21)42-28-13-12-27-35-22(16-39(27)38-28)15-24(34)30(40)19-3-4-19/h2,5-14,16,19,34H,3-4,15H2,1H3,(H,36,41)/p+1/b34-24-
InChIKeyCYCYVIOJFKIXBH-BCJTWVECSA-O
XLogP5.38
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide (CID 163505350) is N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide is [H]/N=C(/Cc1cn2nc(Oc3ccc(NC(=O)c4ccc(C)c(-c5ccc(F)cc5)[nH+]4)cc3F)ccc2n1)C(=O)C1CC1.
What is the InChIKey of N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide?
The InChIKey is CYCYVIOJFKIXBH-BCJTWVECSA-O. The full InChI is InChI=1S/C31H24F2N6O3/c1-17-2-10-25(37-29(17)18-5-7-20(32)8-6-18)31(41)36-21-9-11-26(23(33)14-21)42-28-13-12-27-35-22(16-39(27)38-28)15-24(34)30(40)19-3-4-19/h2,5-14,16,19,34H,3-4,15H2,1H3,(H,36,41)/p+1/b34-24-.
What are the key properties of N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide?
N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-cyclopropyl-2-imino-3-oxopropyl)imidazo[1,2-b]pyridazin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 163505350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).