7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine

C26H34FN7O2 — CID 167449907

IUPAC7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine
SMILESCOCOc1cc(-n2cc(C)nn2)ccc1-c1cc2c(nn1)N([C@H]1CC(C)(C)NC(C)(C)[C@H]1F)CC2
InChIInChI=1S/C26H34FN7O2/c1-16-14-34(32-28-16)18-7-8-19(22(12-18)36-15-35-6)20-11-17-9-10-33(24(17)30-29-20)21-13-25(2,3)31-26(4,5)23(21)27/h7-8,11-12,14,21,23,31H,9-10,13,15H2,1-6H3/t21-,23-/m0/s1
InChIKeyGYDFMXBWERKBRN-GMAHTHKFSA-N
MW495.60 g/mol
LogP3.64
Rot. Bonds6

About 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine

7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine (PubChem CID 167449907) has the molecular formula C26H34FN7O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine
PubChem CID167449907
Molecular FormulaC26H34FN7O2
Molecular Weight495.60 g/mol
Exact Mass495.28
IUPAC Name7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine
SMILESCOCOc1cc(-n2cc(C)nn2)ccc1-c1cc2c(nn1)N([C@H]1CC(C)(C)NC(C)(C)[C@H]1F)CC2
InChIInChI=1S/C26H34FN7O2/c1-16-14-34(32-28-16)18-7-8-19(22(12-18)36-15-35-6)20-11-17-9-10-33(24(17)30-29-20)21-13-25(2,3)31-26(4,5)23(21)27/h7-8,11-12,14,21,23,31H,9-10,13,15H2,1-6H3/t21-,23-/m0/s1
InChIKeyGYDFMXBWERKBRN-GMAHTHKFSA-N
XLogP3.64
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine?
The IUPAC name of 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine (CID 167449907) is 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine?
The canonical SMILES for 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine is COCOc1cc(-n2cc(C)nn2)ccc1-c1cc2c(nn1)N([C@H]1CC(C)(C)NC(C)(C)[C@H]1F)CC2.
What is the InChIKey of 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine?
The InChIKey is GYDFMXBWERKBRN-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H34FN7O2/c1-16-14-34(32-28-16)18-7-8-19(22(12-18)36-15-35-6)20-11-17-9-10-33(24(17)30-29-20)21-13-25(2,3)31-26(4,5)23(21)27/h7-8,11-12,14,21,23,31H,9-10,13,15H2,1-6H3/t21-,23-/m0/s1.
What are the key properties of 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine?
7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine has a molecular weight of 495.60 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).