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

C27H29F3N6O4 — CID 25117533

IUPACtert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H29F3N6O4/c1-15-23(17-12-18(27(28,29)30)24(31)33-14-17)36-22(34-15)9-7-19(35-36)16-6-8-20(21(13-16)38-5)39-11-10-32-25(37)40-26(2,3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,31,33)(H,32,37)
InChIKeyVPMBQNPVCSUNLB-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.28
Rot. Bonds7

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

tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate (PubChem CID 25117533) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate
PubChem CID25117533
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Nametert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H29F3N6O4/c1-15-23(17-12-18(27(28,29)30)24(31)33-14-17)36-22(34-15)9-7-19(35-36)16-6-8-20(21(13-16)38-5)39-11-10-32-25(37)40-26(2,3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,31,33)(H,32,37)
InChIKeyVPMBQNPVCSUNLB-UHFFFAOYSA-N
XLogP5.28
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate (CID 25117533) is tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate is COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate?
The InChIKey is VPMBQNPVCSUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-15-23(17-12-18(27(28,29)30)24(31)33-14-17)36-22(34-15)9-7-19(35-36)16-6-8-20(21(13-16)38-5)39-11-10-32-25(37)40-26(2,3)4/h6-9,12-14H,10-11H2,1-5H3,(H2,31,33)(H,32,37).
What are the key properties of tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate has a molecular weight of 558.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 25117533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).