(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone

C22H22F4N2O5 — CID 121387577

IUPAC(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccn4)OCOC3C2)cc(F)c1OCCC(F)(F)F
InChIInChI=1S/C22H22F4N2O5/c1-30-16-11-14(10-15(23)19(16)31-9-6-22(24,25)26)20(29)28-8-5-21(17-4-2-3-7-27-17)18(12-28)32-13-33-21/h2-4,7,10-11,18H,5-6,8-9,12-13H2,1H3
InChIKeyVNRACTYFAVYCGV-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.67
Rot. Bonds6

About (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone

(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone (PubChem CID 121387577) has the molecular formula C22H22F4N2O5 and a molecular weight of 470.42 g/mol. Its IUPAC name is (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone.

Molecular Properties

Compound Name(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone
PubChem CID121387577
Molecular FormulaC22H22F4N2O5
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC Name(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC3(c4ccccn4)OCOC3C2)cc(F)c1OCCC(F)(F)F
InChIInChI=1S/C22H22F4N2O5/c1-30-16-11-14(10-15(23)19(16)31-9-6-22(24,25)26)20(29)28-8-5-21(17-4-2-3-7-27-17)18(12-28)32-13-33-21/h2-4,7,10-11,18H,5-6,8-9,12-13H2,1H3
InChIKeyVNRACTYFAVYCGV-UHFFFAOYSA-N
XLogP3.67
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 150991519
[(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 153321324
[7a-(3-methoxy-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methylphenyl]methanone
CID 121387573
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
[(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
[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[4-fluoro-2-(2-fluoroethyl)butoxy]-3-methoxyphenyl]methanone
CID 147574840
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293

Frequently Asked Questions

What is the IUPAC name of (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone?
The IUPAC name of (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone (CID 121387577) is (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone.
What is the SMILES notation for (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone?
The canonical SMILES for (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone is COc1cc(C(=O)N2CCC3(c4ccccn4)OCOC3C2)cc(F)c1OCCC(F)(F)F.
What is the InChIKey of (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone?
The InChIKey is VNRACTYFAVYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O5/c1-30-16-11-14(10-15(23)19(16)31-9-6-22(24,25)26)20(29)28-8-5-21(17-4-2-3-7-27-17)18(12-28)32-13-33-21/h2-4,7,10-11,18H,5-6,8-9,12-13H2,1H3.
What are the key properties of (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone?
(7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone has a molecular weight of 470.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[3-fluoro-5-methoxy-4-(3,3,3-trifluoropropoxy)phenyl]methanone is sourced from PubChem (CID 121387577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).