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

C23H26FN5O3 — CID 170630152

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol
SMILESCOc1nc2cc(O)c(-c3cc4ccn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C23H26FN5O3/c1-22(2)11-16(19(24)23(3,4)28-22)29-7-6-12-8-14(26-27-20(12)29)13-9-18-15(10-17(13)30)25-21(31-5)32-18/h6-10,16,19,28,30H,11H2,1-5H3/t16-,19-/m0/s1
InChIKeyPHAAJIOIVHEOLI-LPHOPBHVSA-N
MW439.49 g/mol
LogP4.38
Rot. Bonds3

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

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol (PubChem CID 170630152) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol
PubChem CID170630152
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol
SMILESCOc1nc2cc(O)c(-c3cc4ccn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C23H26FN5O3/c1-22(2)11-16(19(24)23(3,4)28-22)29-7-6-12-8-14(26-27-20(12)29)13-9-18-15(10-17(13)30)25-21(31-5)32-18/h6-10,16,19,28,30H,11H2,1-5H3/t16-,19-/m0/s1
InChIKeyPHAAJIOIVHEOLI-LPHOPBHVSA-N
XLogP4.38
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol (CID 170630152) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol is COc1nc2cc(O)c(-c3cc4ccn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)cc2o1.
What is the InChIKey of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol?
The InChIKey is PHAAJIOIVHEOLI-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-22(2)11-16(19(24)23(3,4)28-22)29-7-6-12-8-14(26-27-20(12)29)13-9-18-15(10-17(13)30)25-21(31-5)32-18/h6-10,16,19,28,30H,11H2,1-5H3/t16-,19-/m0/s1.
What are the key properties of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol?
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol has a molecular weight of 439.49 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methoxy-1,3-benzoxazol-5-ol is sourced from PubChem (CID 170630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).