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2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C22H21F3N4O2 — CID 161138298

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOc1cc2nn([C@@H]3C[C@@H]4C[C@H]3CN4)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H21F3N4O2/c1-31-20-9-17-14(11-29(28-17)18-8-15-6-13(18)10-26-15)5-12(20)7-19(30)16-3-2-4-21(27-16)22(23,24)25/h2-5,9,11,13,15,18,26H,6-8,10H2,1H3/t13-,15-,18+/m0/s1
InChIKeyUNCAANWQSVHQKX-DHSIGJKJSA-N
MW430.43 g/mol
LogP3.81
Rot. Bonds5

About 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161138298) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID161138298
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOc1cc2nn([C@@H]3C[C@@H]4C[C@H]3CN4)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H21F3N4O2/c1-31-20-9-17-14(11-29(28-17)18-8-15-6-13(18)10-26-15)5-12(20)7-19(30)16-3-2-4-21(27-16)22(23,24)25/h2-5,9,11,13,15,18,26H,6-8,10H2,1H3/t13-,15-,18+/m0/s1
InChIKeyUNCAANWQSVHQKX-DHSIGJKJSA-N
XLogP3.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 161138298) is 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is COc1cc2nn([C@@H]3C[C@@H]4C[C@H]3CN4)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is UNCAANWQSVHQKX-DHSIGJKJSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-31-20-9-17-14(11-29(28-17)18-8-15-6-13(18)10-26-15)5-12(20)7-19(30)16-3-2-4-21(27-16)22(23,24)25/h2-5,9,11,13,15,18,26H,6-8,10H2,1H3/t13-,15-,18+/m0/s1.
What are the key properties of 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161138298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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