(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C22H24F3N5O — CID 44624809

IUPAC(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFC(F)(F)c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)16-8-9-18(27-20(16)19-15-6-3-10-26-21(15)29-28-19)31-13-14-5-4-12-30-11-2-1-7-17(14)30/h3,6,8-10,14,17H,1-2,4-5,7,11-13H2,(H,26,28,29)/t14-,17+/m0/s1
InChIKeyBOSSNHBSDIZEGK-WMLDXEAASA-N
MW431.46 g/mol
LogP4.68
Rot. Bonds4

About (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 44624809) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID44624809
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFC(F)(F)c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C22H24F3N5O/c23-22(24,25)16-8-9-18(27-20(16)19-15-6-3-10-26-21(15)29-28-19)31-13-14-5-4-12-30-11-2-1-7-17(14)30/h3,6,8-10,14,17H,1-2,4-5,7,11-13H2,(H,26,28,29)/t14-,17+/m0/s1
InChIKeyBOSSNHBSDIZEGK-WMLDXEAASA-N
XLogP4.68
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 44624809) is (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is FC(F)(F)c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)nc1-c1[nH]nc2ncccc12.
What is the InChIKey of (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is BOSSNHBSDIZEGK-WMLDXEAASA-N. The full InChI is InChI=1S/C22H24F3N5O/c23-22(24,25)16-8-9-18(27-20(16)19-15-6-3-10-26-21(15)29-28-19)31-13-14-5-4-12-30-11-2-1-7-17(14)30/h3,6,8-10,14,17H,1-2,4-5,7,11-13H2,(H,26,28,29)/t14-,17+/m0/s1.
What are the key properties of (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 431.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 44624809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).