tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate

C25H30F3N7O3 — CID 59251940

IUPACtert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C25H30F3N7O3/c1-24(2,3)38-23(37)34-11-5-4-6-16(34)7-10-21(36)32-19-14-35-20(31-19)9-8-18(33-35)15-12-17(25(26,27)28)22(29)30-13-15/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H2,29,30)(H,32,36)
InChIKeyXZLNJDPOWNDCOI-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 59251940) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID59251940
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC Nametert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C25H30F3N7O3/c1-24(2,3)38-23(37)34-11-5-4-6-16(34)7-10-21(36)32-19-14-35-20(31-19)9-8-18(33-35)15-12-17(25(26,27)28)22(29)30-13-15/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H2,29,30)(H,32,36)
InChIKeyXZLNJDPOWNDCOI-UHFFFAOYSA-N
XLogP4.90
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate (CID 59251940) is tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is XZLNJDPOWNDCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-24(2,3)38-23(37)34-11-5-4-6-16(34)7-10-21(36)32-19-14-35-20(31-19)9-8-18(33-35)15-12-17(25(26,27)28)22(29)30-13-15/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H2,29,30)(H,32,36).
What are the key properties of tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 533.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 59251940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).