(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

C21H22F3N3O5 — CID 121387779

IUPAC(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILES[2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(C)n3)CCC2(c2ccccn2)O1
InChIInChI=1S/C21H22F3N3O5/c1-14-16(29-10-11-31-21(22,23)24)6-5-15(26-14)19(28)27-9-7-20(17-4-2-3-8-25-17)18(12-27)30-13-32-20/h2-6,8,18H,7,9-13H2,1H3/i13D2
InChIKeyFSWQXQYMNOREAT-KLTYLHELSA-N
MW455.43 g/mol
LogP2.81
Rot. Bonds6

About (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (PubChem CID 121387779) has the molecular formula C21H22F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
PubChem CID121387779
Molecular FormulaC21H22F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILES[2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(C)n3)CCC2(c2ccccn2)O1
InChIInChI=1S/C21H22F3N3O5/c1-14-16(29-10-11-31-21(22,23)24)6-5-15(26-14)19(28)27-9-7-20(17-4-2-3-8-25-17)18(12-27)30-13-32-20/h2-6,8,18H,7,9-13H2,1H3/i13D2
InChIKeyFSWQXQYMNOREAT-KLTYLHELSA-N
XLogP2.81
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone with MolForge

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Related Compounds

[(7aR)-2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387547
[(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387403
[(7aS)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387314
[(3aR,7aR)-7a-(6-methyl-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473956
[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387601
[(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387351
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387680
[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]-[(1R,6R)-6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl]methanone
CID 138474017
[(3aR,7aR)-7a-(6-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 138473963
[(3aR,7aR)-7a-(4-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone;molecular hydrogen
CID 158179995
[7a-(3-chloro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methyl-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387674
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(6-pyridin-2-yl-8-oxa-3-azabicyclo[4.2.0]octan-3-yl)methanone
CID 121387622

Frequently Asked Questions

What is the IUPAC name of (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The IUPAC name of (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (CID 121387779) is (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.
What is the SMILES notation for (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The canonical SMILES for (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is [2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(C)n3)CCC2(c2ccccn2)O1.
What is the InChIKey of (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The InChIKey is FSWQXQYMNOREAT-KLTYLHELSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-14-16(29-10-11-31-21(22,23)24)6-5-15(26-14)19(28)27-9-7-20(17-4-2-3-8-25-17)18(12-27)30-13-32-20/h2-6,8,18H,7,9-13H2,1H3/i13D2.
What are the key properties of (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
(2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone has a molecular weight of 455.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dideuterio-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[6-methyl-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 121387779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).