6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

C22H25BrClF3N4OSi — CID 163374968

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)c(CC(F)(F)F)c1
InChIInChI=1S/C22H25BrClF3N4OSi/c1-21(2,3)33(4,5)32-15-6-7-17(13(8-15)10-22(25,26)27)30-20(28)16-11-29-31-12-14(23)9-18(31)19(16)24/h6-9,11-12H,10H2,1-5H3,(H2,28,30)
InChIKeyTYAQTMQFQWYSFH-UHFFFAOYSA-N
MW561.91 g/mol
LogP7.28
Rot. Bonds5

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374968) has the molecular formula C22H25BrClF3N4OSi and a molecular weight of 561.91 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374968
Molecular FormulaC22H25BrClF3N4OSi
Molecular Weight561.91 g/mol
Exact Mass560.06
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)c(CC(F)(F)F)c1
InChIInChI=1S/C22H25BrClF3N4OSi/c1-21(2,3)33(4,5)32-15-6-7-17(13(8-15)10-22(25,26)27)30-20(28)16-11-29-31-12-14(23)9-18(31)19(16)24/h6-9,11-12H,10H2,1-5H3,(H2,28,30)
InChIKeyTYAQTMQFQWYSFH-UHFFFAOYSA-N
XLogP7.28
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374968) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is CC(C)(C)[Si](C)(C)Oc1ccc(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)c(CC(F)(F)F)c1.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is TYAQTMQFQWYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClF3N4OSi/c1-21(2,3)33(4,5)32-15-6-7-17(13(8-15)10-22(25,26)27)30-20(28)16-11-29-31-12-14(23)9-18(31)19(16)24/h6-9,11-12H,10H2,1-5H3,(H2,28,30).
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 561.91 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).