2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid

C22H21F3N8O3 — CID 175828149

IUPAC2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cc(-n2ccnn2)cnc1-c1cc2ccn([C@H]3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C20H20N8O.C2HF3O2/c29-17-10-15(28-8-6-23-26-28)12-21-18(17)16-9-13-2-7-27(19(13)25-24-16)14-1-5-22-20(11-14)3-4-20;3-2(4,5)1(6)7/h2,6-10,12,14,22,29H,1,3-5,11H2;(H,6,7)/t14-;/m0./s1
InChIKeyRWLMYWYJAXHVMC-UQKRIMTDSA-N
MW502.46 g/mol
LogP2.87
Rot. Bonds3

About 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid

2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 175828149) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID175828149
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cc(-n2ccnn2)cnc1-c1cc2ccn([C@H]3CCNC4(CC4)C3)c2nn1
InChIInChI=1S/C20H20N8O.C2HF3O2/c29-17-10-15(28-8-6-23-26-28)12-21-18(17)16-9-13-2-7-27(19(13)25-24-16)14-1-5-22-20(11-14)3-4-20;3-2(4,5)1(6)7/h2,6-10,12,14,22,29H,1,3-5,11H2;(H,6,7)/t14-;/m0./s1
InChIKeyRWLMYWYJAXHVMC-UQKRIMTDSA-N
XLogP2.87
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid (CID 175828149) is 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1cc(-n2ccnn2)cnc1-c1cc2ccn([C@H]3CCNC4(CC4)C3)c2nn1.
What is the InChIKey of 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is RWLMYWYJAXHVMC-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H20N8O.C2HF3O2/c29-17-10-15(28-8-6-23-26-28)12-21-18(17)16-9-13-2-7-27(19(13)25-24-16)14-1-5-22-20(11-14)3-4-20;3-2(4,5)1(6)7/h2,6-10,12,14,22,29H,1,3-5,11H2;(H,6,7)/t14-;/m0./s1.
What are the key properties of 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid?
2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 502.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(7S)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)pyridin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175828149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).