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

C23H26FN5O2 — CID 170630134

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4ccn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C23H26FN5O2/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h6-10,17,20,28,30H,11H2,1-5H3/t17-,20-/m0/s1
InChIKeyUNLNGPZMIKGKEI-PXNSSMCTSA-N
MW423.49 g/mol
LogP4.68
Rot. Bonds2

About 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-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-methyl-1,3-benzoxazol-5-ol (PubChem CID 170630134) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 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-methyl-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-methyl-1,3-benzoxazol-5-ol
PubChem CID170630134
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3cc4ccn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)cc2o1
InChIInChI=1S/C23H26FN5O2/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h6-10,17,20,28,30H,11H2,1-5H3/t17-,20-/m0/s1
InChIKeyUNLNGPZMIKGKEI-PXNSSMCTSA-N
XLogP4.68
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-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-methyl-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-methyl-1,3-benzoxazol-5-ol (CID 170630134) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-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-methyl-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-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(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-methyl-1,3-benzoxazol-5-ol?
The InChIKey is UNLNGPZMIKGKEI-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h6-10,17,20,28,30H,11H2,1-5H3/t17-,20-/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-methyl-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-methyl-1,3-benzoxazol-5-ol has a molecular weight of 423.49 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 170630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).