(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C18H19F3N4O3 — CID 171558343

IUPAC(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncccn3)C[C@@H]2O1
InChIInChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(16-22-7-4-8-23-16)9-11(15(12)28-17)26-14-6-3-5-13(24-14)18(19,20)21/h3-8,11-12,15H,9-10H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyQCFRLEVMBNKNLM-SLEUVZQESA-N
MW396.37 g/mol
LogP2.68
Rot. Bonds3

About (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 171558343) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID171558343
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncccn3)C[C@@H]2O1
InChIInChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(16-22-7-4-8-23-16)9-11(15(12)28-17)26-14-6-3-5-13(24-14)18(19,20)21/h3-8,11-12,15H,9-10H2,1-2H3/t11-,12-,15+/m0/s1
InChIKeyQCFRLEVMBNKNLM-SLEUVZQESA-N
XLogP2.68
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386247
(4aR,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(6-methoxypyrimidin-4-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134690276
(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97419581
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 97419624
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane
CID 97419625
(3S,3aR,7aS)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 125184672
(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 125184686
(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125185502
9-(5-Fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 131661585
(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-fluoropyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134689071
(4aR,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134690338
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155902316

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 171558343) is (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CC1(C)O[C@@H]2[C@@H](Oc3cccc(C(F)(F)F)n3)CN(c3ncccn3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is QCFRLEVMBNKNLM-SLEUVZQESA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-17(2)27-12-10-25(16-22-7-4-8-23-16)9-11(15(12)28-17)26-14-6-3-5-13(24-14)18(19,20)21/h3-8,11-12,15H,9-10H2,1-2H3/t11-,12-,15+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 396.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-5-pyrimidin-2-yl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 171558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).