tert-butyl N-[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]carbamate

C33H34F2N10O4 — CID 118551228

IUPACtert-butyl N-[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]carbamate
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H34F2N10O4/c1-33(2,3)49-32(48)37-18-27(46)43-13-15-44(16-14-43)31-28(29(41-42(31)4)20-5-7-22(34)8-6-20)23-9-10-26-38-25(19-45(26)40-23)39-30(47)21-11-12-36-24(35)17-21/h5-12,17,19H,13-16,18H2,1-4H3,(H,37,48)(H,39,47)
InChIKeyCVTTVKJMSNDBSW-UHFFFAOYSA-N
MW672.70 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[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]carbamate

tert-butyl N-[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]carbamate (PubChem CID 118551228) has the molecular formula C33H34F2N10O4 and a molecular weight of 672.70 g/mol. Its IUPAC name is tert-butyl N-[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]carbamate
PubChem CID118551228
Molecular FormulaC33H34F2N10O4
Molecular Weight672.70 g/mol
Exact Mass672.27
IUPAC Nametert-butyl N-[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]carbamate
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H34F2N10O4/c1-33(2,3)49-32(48)37-18-27(46)43-13-15-44(16-14-43)31-28(29(41-42(31)4)20-5-7-22(34)8-6-20)23-9-10-26-38-25(19-45(26)40-23)39-30(47)21-11-12-36-24(35)17-21/h5-12,17,19H,13-16,18H2,1-4H3,(H,37,48)(H,39,47)
InChIKeyCVTTVKJMSNDBSW-UHFFFAOYSA-N
XLogP3.90
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]carbamate?
The IUPAC name of tert-butyl N-[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]carbamate (CID 118551228) is tert-butyl N-[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]carbamate.
What is the SMILES notation for tert-butyl N-[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]carbamate?
The canonical SMILES for tert-butyl N-[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]carbamate is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[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]carbamate?
The InChIKey is CVTTVKJMSNDBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N10O4/c1-33(2,3)49-32(48)37-18-27(46)43-13-15-44(16-14-43)31-28(29(41-42(31)4)20-5-7-22(34)8-6-20)23-9-10-26-38-25(19-45(26)40-23)39-30(47)21-11-12-36-24(35)17-21/h5-12,17,19H,13-16,18H2,1-4H3,(H,37,48)(H,39,47).
What are the key properties of tert-butyl N-[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]carbamate?
tert-butyl N-[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]carbamate has a molecular weight of 672.70 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]carbamate is sourced from PubChem (CID 118551228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).