[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

C29H26F2N10O4 — CID 90240872

IUPAC[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)O)CC1
InChIInChI=1S/C29H26F2N10O4/c1-38-28(40-12-10-39(11-13-40)24(42)15-33-29(44)45)25(26(37-38)17-2-4-19(30)5-3-17)20-6-7-23-34-22(16-41(23)36-20)35-27(43)18-8-9-32-21(31)14-18/h2-9,14,16,33H,10-13,15H2,1H3,(H,35,43)(H,44,45)
InChIKeyGHEKMUNVESDAOP-UHFFFAOYSA-N
MW616.59 g/mol
LogP2.64
Rot. Bonds7

About [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 90240872) has the molecular formula C29H26F2N10O4 and a molecular weight of 616.59 g/mol. Its IUPAC name is [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID90240872
Molecular FormulaC29H26F2N10O4
Molecular Weight616.59 g/mol
Exact Mass616.21
IUPAC Name[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)O)CC1
InChIInChI=1S/C29H26F2N10O4/c1-38-28(40-12-10-39(11-13-40)24(42)15-33-29(44)45)25(26(37-38)17-2-4-19(30)5-3-17)20-6-7-23-34-22(16-41(23)36-20)35-27(43)18-8-9-32-21(31)14-18/h2-9,14,16,33H,10-13,15H2,1H3,(H,35,43)(H,44,45)
InChIKeyGHEKMUNVESDAOP-UHFFFAOYSA-N
XLogP2.64
TPSA162.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 90240872) is [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)O)CC1.
What is the InChIKey of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is GHEKMUNVESDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N10O4/c1-38-28(40-12-10-39(11-13-40)24(42)15-33-29(44)45)25(26(37-38)17-2-4-19(30)5-3-17)20-6-7-23-34-22(16-41(23)36-20)35-27(43)18-8-9-32-21(31)14-18/h2-9,14,16,33H,10-13,15H2,1H3,(H,35,43)(H,44,45).
What are the key properties of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?
[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 616.59 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 90240872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).