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

C24H28FN5O2 — CID 170630171

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole
SMILESCOc1cc2nc(C)oc2cc1-c1cc2ccn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1
InChIInChI=1S/C24H28FN5O2/c1-13-26-17-11-19(31-6)15(10-20(17)32-13)16-9-14-7-8-30(22(14)28-27-16)18-12-23(2,3)29-24(4,5)21(18)25/h7-11,18,21,29H,12H2,1-6H3/t18-,21-/m0/s1
InChIKeyWIBPPPVENRQXIL-RXVVDRJESA-N
MW437.52 g/mol
LogP4.99
Rot. Bonds3

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

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole (PubChem CID 170630171) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 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]-5-methoxy-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole
PubChem CID170630171
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole
SMILESCOc1cc2nc(C)oc2cc1-c1cc2ccn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1
InChIInChI=1S/C24H28FN5O2/c1-13-26-17-11-19(31-6)15(10-20(17)32-13)16-9-14-7-8-30(22(14)28-27-16)18-12-23(2,3)29-24(4,5)21(18)25/h7-11,18,21,29H,12H2,1-6H3/t18-,21-/m0/s1
InChIKeyWIBPPPVENRQXIL-RXVVDRJESA-N
XLogP4.99
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
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]-5-methoxy-2-methyl-1,3-benzoxazole 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]-5-methoxy-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole (CID 170630171) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole.
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]-5-methoxy-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole is COc1cc2nc(C)oc2cc1-c1cc2ccn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1.
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]-5-methoxy-2-methyl-1,3-benzoxazole?
The InChIKey is WIBPPPVENRQXIL-RXVVDRJESA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-13-26-17-11-19(31-6)15(10-20(17)32-13)16-9-14-7-8-30(22(14)28-27-16)18-12-23(2,3)29-24(4,5)21(18)25/h7-11,18,21,29H,12H2,1-6H3/t18-,21-/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]-5-methoxy-2-methyl-1,3-benzoxazole?
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-methoxy-2-methyl-1,3-benzoxazole has a molecular weight of 437.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 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]-5-methoxy-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 170630171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).