tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C25H29F3N6O3 — CID 167122404

IUPACtert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncc(-c3cccc(NC4CCN(C(=O)OC(C)(C)C)C4)n3)n2nc1C1(C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-11-8-15(14-33)30-19-7-5-6-16(31-19)17-13-29-20-12-18(36-4)21(32-34(17)20)24(9-10-24)25(26,27)28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,31)
InChIKeyQOLUVZFULHINNE-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 167122404) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID167122404
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncc(-c3cccc(NC4CCN(C(=O)OC(C)(C)C)C4)n3)n2nc1C1(C(F)(F)F)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-11-8-15(14-33)30-19-7-5-6-16(31-19)17-13-29-20-12-18(36-4)21(32-34(17)20)24(9-10-24)25(26,27)28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,31)
InChIKeyQOLUVZFULHINNE-UHFFFAOYSA-N
XLogP4.82
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 167122404) is tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is COc1cc2ncc(-c3cccc(NC4CCN(C(=O)OC(C)(C)C)C4)n3)n2nc1C1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QOLUVZFULHINNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-11-8-15(14-33)30-19-7-5-6-16(31-19)17-13-29-20-12-18(36-4)21(32-34(17)20)24(9-10-24)25(26,27)28/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[7-methoxy-6-[1-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167122404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).