tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate

C21H24F3N7O3 — CID 59251865

IUPACtert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C21H24F3N7O3/c1-20(2,3)34-19(33)26-8-4-5-17(32)29-15-11-31-16(28-15)7-6-14(30-31)12-9-13(21(22,23)24)18(25)27-10-12/h6-7,9-11H,4-5,8H2,1-3H3,(H2,25,27)(H,26,33)(H,29,32)
InChIKeyOHAZYQHJJVVRRC-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 59251865) has the molecular formula C21H24F3N7O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID59251865
Molecular FormulaC21H24F3N7O3
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Nametert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C21H24F3N7O3/c1-20(2,3)34-19(33)26-8-4-5-17(32)29-15-11-31-16(28-15)7-6-14(30-31)12-9-13(21(22,23)24)18(25)27-10-12/h6-7,9-11H,4-5,8H2,1-3H3,(H2,25,27)(H,26,33)(H,29,32)
InChIKeyOHAZYQHJJVVRRC-UHFFFAOYSA-N
XLogP3.64
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate (CID 59251865) is tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is OHAZYQHJJVVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3/c1-20(2,3)34-19(33)26-8-4-5-17(32)29-15-11-31-16(28-15)7-6-14(30-31)12-9-13(21(22,23)24)18(25)27-10-12/h6-7,9-11H,4-5,8H2,1-3H3,(H2,25,27)(H,26,33)(H,29,32).
What are the key properties of tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 479.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 59251865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).