tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C34H37FN10O4 — CID 123890047

IUPACtert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(-c2nn(C)c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)cc1
InChIInChI=1S/C34H37FN10O4/c1-21-6-8-22(9-7-21)30-29(24-10-11-27-38-26(20-45(27)40-24)39-31(47)23-12-13-36-25(35)18-23)32(42(5)41-30)44-16-14-43(15-17-44)28(46)19-37-33(48)49-34(2,3)4/h6-13,18,20H,14-17,19H2,1-5H3,(H,37,48)(H,39,47)
InChIKeyFJJKPINYFFFHDT-UHFFFAOYSA-N
MW668.73 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123890047) has the molecular formula C34H37FN10O4 and a molecular weight of 668.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID123890047
Molecular FormulaC34H37FN10O4
Molecular Weight668.73 g/mol
Exact Mass668.30
IUPAC Nametert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(-c2nn(C)c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)cc1
InChIInChI=1S/C34H37FN10O4/c1-21-6-8-22(9-7-21)30-29(24-10-11-27-38-26(20-45(27)40-24)39-31(47)23-12-13-36-25(35)18-23)32(42(5)41-30)44-16-14-43(15-17-44)28(46)19-37-33(48)49-34(2,3)4/h6-13,18,20H,14-17,19H2,1-5H3,(H,37,48)(H,39,47)
InChIKeyFJJKPINYFFFHDT-UHFFFAOYSA-N
XLogP4.06
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.73
LogP ≤ 54.06
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-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
Jqez5
CID 121322599
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
US10774086, Example 9
CID 134551591
US10774086, Example 25
CID 134551606
US10774086, Example 12
CID 134551927
US10774086, Example 26
CID 139465943
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 137348940
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
1-methyl-4-N-[(5-methyl-2-pyridinyl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 123890047) is tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate is Cc1ccc(-c2nn(C)c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is FJJKPINYFFFHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN10O4/c1-21-6-8-22(9-7-21)30-29(24-10-11-27-38-26(20-45(27)40-24)39-31(47)23-12-13-36-25(35)18-23)32(42(5)41-30)44-16-14-43(15-17-44)28(46)19-37-33(48)49-34(2,3)4/h6-13,18,20H,14-17,19H2,1-5H3,(H,37,48)(H,39,47).
What are the key properties of tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 668.73 g/mol, XLogP of 4.06, 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-[4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-1-methyl-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123890047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).