tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate

C31H33F2N9O2 — CID 90240413

IUPACtert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NCc4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33F2N9O2/c1-31(2,3)44-30(43)41-15-13-40(14-16-41)29-27(28(38-39(29)4)21-5-7-22(32)8-6-21)23-9-10-26-36-25(19-42(26)37-23)35-18-20-11-12-34-24(33)17-20/h5-12,17,19,35H,13-16,18H2,1-4H3
InChIKeyMHLZCGTYHMTJBA-UHFFFAOYSA-N
MW601.66 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate (PubChem CID 90240413) has the molecular formula C31H33F2N9O2 and a molecular weight of 601.66 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate
PubChem CID90240413
Molecular FormulaC31H33F2N9O2
Molecular Weight601.66 g/mol
Exact Mass601.27
IUPAC Nametert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NCc4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33F2N9O2/c1-31(2,3)44-30(43)41-15-13-40(14-16-41)29-27(28(38-39(29)4)21-5-7-22(32)8-6-21)23-9-10-26-36-25(19-42(26)37-23)35-18-20-11-12-34-24(33)17-20/h5-12,17,19,35H,13-16,18H2,1-4H3
InChIKeyMHLZCGTYHMTJBA-UHFFFAOYSA-N
XLogP5.14
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
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 tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate (CID 90240413) is tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NCc4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
The InChIKey is MHLZCGTYHMTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N9O2/c1-31(2,3)44-30(43)41-15-13-40(14-16-41)29-27(28(38-39(29)4)21-5-7-22(32)8-6-21)23-9-10-26-36-25(19-42(26)37-23)35-18-20-11-12-34-24(33)17-20/h5-12,17,19,35H,13-16,18H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90240413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).