[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane

C37H36Cl2F4N4O7 — CID 158701985

IUPAC[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane
SMILESC.Fc1cccnc1[C@]12CCNC[C@H]1OCO2.O=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ncccc3F)OCO[C@@H]2C1
InChIInChI=1S/C18H15ClF2N2O3.C11H13FN2O2.C7H4ClFO2.CH4/c19-12-8-11(3-4-13(12)20)17(24)23-7-5-18(15(9-23)25-10-26-18)16-14(21)2-1-6-22-16;12-8-2-1-4-14-10(8)11-3-5-13-6-9(11)15-7-16-11;8-5-3-4(7(10)11)1-2-6(5)9;/h1-4,6,8,15H,5,7,9-10H2;1-2,4,9,13H,3,5-7H2;1-3H,(H,10,11);1H4/t15-,18+;9-,11+;;/m11../s1
InChIKeyIHQREYSLSOLJDA-GLIQTYQYSA-N
MW795.61 g/mol
LogP6.72
Rot. Bonds4

About [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane

[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane (PubChem CID 158701985) has the molecular formula C37H36Cl2F4N4O7 and a molecular weight of 795.61 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane
PubChem CID158701985
Molecular FormulaC37H36Cl2F4N4O7
Molecular Weight795.61 g/mol
Exact Mass794.19
IUPAC Name[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane
SMILESC.Fc1cccnc1[C@]12CCNC[C@H]1OCO2.O=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ncccc3F)OCO[C@@H]2C1
InChIInChI=1S/C18H15ClF2N2O3.C11H13FN2O2.C7H4ClFO2.CH4/c19-12-8-11(3-4-13(12)20)17(24)23-7-5-18(15(9-23)25-10-26-18)16-14(21)2-1-6-22-16;12-8-2-1-4-14-10(8)11-3-5-13-6-9(11)15-7-16-11;8-5-3-4(7(10)11)1-2-6(5)9;/h1-4,6,8,15H,5,7,9-10H2;1-2,4,9,13H,3,5-7H2;1-3H,(H,10,11);1H4/t15-,18+;9-,11+;;/m11../s1
InChIKeyIHQREYSLSOLJDA-GLIQTYQYSA-N
XLogP6.72
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.61
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane?
The IUPAC name of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane (CID 158701985) is [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane.
What is the SMILES notation for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane?
The canonical SMILES for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane is C.Fc1cccnc1[C@]12CCNC[C@H]1OCO2.O=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ncccc3F)OCO[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane?
The InChIKey is IHQREYSLSOLJDA-GLIQTYQYSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3.C11H13FN2O2.C7H4ClFO2.CH4/c19-12-8-11(3-4-13(12)20)17(24)23-7-5-18(15(9-23)25-10-26-18)16-14(21)2-1-6-22-16;12-8-2-1-4-14-10(8)11-3-5-13-6-9(11)15-7-16-11;8-5-3-4(7(10)11)1-2-6(5)9;/h1-4,6,8,15H,5,7,9-10H2;1-2,4,9,13H,3,5-7H2;1-3H,(H,10,11);1H4/t15-,18+;9-,11+;;/m11../s1.
What are the key properties of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane?
[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane has a molecular weight of 795.61 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid;methane is sourced from PubChem (CID 158701985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).