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

C20H22F3N7O3 — CID 59251714

IUPACtert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C20H22F3N7O3/c1-19(2,3)33-18(32)25-7-6-16(31)28-14-10-30-15(27-14)5-4-13(29-30)11-8-12(20(21,22)23)17(24)26-9-11/h4-5,8-10H,6-7H2,1-3H3,(H2,24,26)(H,25,32)(H,28,31)
InChIKeySLDYGOYSKXIJIH-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.25
Rot. Bonds5

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

tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 59251714) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID59251714
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Nametert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C20H22F3N7O3/c1-19(2,3)33-18(32)25-7-6-16(31)28-14-10-30-15(27-14)5-4-13(29-30)11-8-12(20(21,22)23)17(24)26-9-11/h4-5,8-10H,6-7H2,1-3H3,(H2,24,26)(H,25,32)(H,28,31)
InChIKeySLDYGOYSKXIJIH-UHFFFAOYSA-N
XLogP3.25
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate (CID 59251714) is tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is SLDYGOYSKXIJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O3/c1-19(2,3)33-18(32)25-7-6-16(31)28-14-10-30-15(27-14)5-4-13(29-30)11-8-12(20(21,22)23)17(24)26-9-11/h4-5,8-10H,6-7H2,1-3H3,(H2,24,26)(H,25,32)(H,28,31).
What are the key properties of tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 465.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 59251714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).