5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol

C23H23F4N5O2 — CID 174277332

IUPAC5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5nc(C(F)(F)F)oc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C23H23F4N5O2/c1-21(2)10-15(18(24)22(3,4)31-21)32-6-5-11-7-13(29-30-19(11)32)12-8-14-17(9-16(12)33)34-20(28-14)23(25,26)27/h5-9,15,18,31,33H,10H2,1-4H3/t15-,18-/m0/s1
InChIKeyICYXIAKWMBGPFE-YJBOKZPZSA-N
MW477.46 g/mol
LogP5.39
Rot. Bonds2

About 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol

5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol (PubChem CID 174277332) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol
PubChem CID174277332
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Name5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5nc(C(F)(F)F)oc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C23H23F4N5O2/c1-21(2)10-15(18(24)22(3,4)31-21)32-6-5-11-7-13(29-30-19(11)32)12-8-14-17(9-16(12)33)34-20(28-14)23(25,26)27/h5-9,15,18,31,33H,10H2,1-4H3/t15-,18-/m0/s1
InChIKeyICYXIAKWMBGPFE-YJBOKZPZSA-N
XLogP5.39
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol?
The IUPAC name of 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol (CID 174277332) is 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol.
What is the SMILES notation for 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol?
The canonical SMILES for 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol is CC1(C)C[C@H](n2ccc3cc(-c4cc5nc(C(F)(F)F)oc5cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol?
The InChIKey is ICYXIAKWMBGPFE-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-21(2)10-15(18(24)22(3,4)31-21)32-6-5-11-7-13(29-30-19(11)32)12-8-14-17(9-16(12)33)34-20(28-14)23(25,26)27/h5-9,15,18,31,33H,10H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol?
5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol has a molecular weight of 477.46 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-(trifluoromethyl)-1,3-benzoxazol-6-ol is sourced from PubChem (CID 174277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).