N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C12H13F3N4O2 — CID 164630310

IUPACN-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)(NC(=O)c1cnc2cccnn12)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-11(2,10(21)12(13,14)15)18-9(20)7-6-16-8-4-3-5-17-19(7)8/h3-6,10,21H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyFNLOZVWOAVBVCM-JTQLQIEISA-N
MW302.26 g/mol
LogP1.16
Rot. Bonds3

About N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 164630310) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID164630310
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC NameN-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)(NC(=O)c1cnc2cccnn12)[C@H](O)C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-11(2,10(21)12(13,14)15)18-9(20)7-6-16-8-4-3-5-17-19(7)8/h3-6,10,21H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyFNLOZVWOAVBVCM-JTQLQIEISA-N
XLogP1.16
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 164630310) is N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CC(C)(NC(=O)c1cnc2cccnn12)[C@H](O)C(F)(F)F.
What is the InChIKey of N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FNLOZVWOAVBVCM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-11(2,10(21)12(13,14)15)18-9(20)7-6-16-8-4-3-5-17-19(7)8/h3-6,10,21H,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 164630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).