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

C36H34Cl2F2N4O7 — CID 157078759

IUPAC[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1.c1ccc([C@]23CCNC[C@H]2OCO3)nc1
InChIInChI=1S/C18H16ClFN2O3.C11H14N2O2.C7H4ClFO2/c19-13-9-12(4-5-14(13)20)17(23)22-8-6-18(15-3-1-2-7-21-15)16(10-22)24-11-25-18;1-2-5-13-9(3-1)11-4-6-12-7-10(11)14-8-15-11;8-5-3-4(7(10)11)1-2-6(5)9/h1-5,7,9,16H,6,8,10-11H2;1-3,5,10,12H,4,6-8H2;1-3H,(H,10,11)/t16-,18-;10-,11-;/m11./s1
InChIKeyADGZCSVLUBRWTM-SRUJWUAQSA-N
MW743.59 g/mol
LogP5.81
Rot. Bonds4

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

[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid (PubChem CID 157078759) has the molecular formula C36H34Cl2F2N4O7 and a molecular weight of 743.59 g/mol. Its IUPAC name is [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid.

Molecular Properties

Compound Name[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid
PubChem CID157078759
Molecular FormulaC36H34Cl2F2N4O7
Molecular Weight743.59 g/mol
Exact Mass742.18
IUPAC Name[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1.c1ccc([C@]23CCNC[C@H]2OCO3)nc1
InChIInChI=1S/C18H16ClFN2O3.C11H14N2O2.C7H4ClFO2/c19-13-9-12(4-5-14(13)20)17(23)22-8-6-18(15-3-1-2-7-21-15)16(10-22)24-11-25-18;1-2-5-13-9(3-1)11-4-6-12-7-10(11)14-8-15-11;8-5-3-4(7(10)11)1-2-6(5)9/h1-5,7,9,16H,6,8,10-11H2;1-3,5,10,12H,4,6-8H2;1-3H,(H,10,11)/t16-,18-;10-,11-;/m11./s1
InChIKeyADGZCSVLUBRWTM-SRUJWUAQSA-N
XLogP5.81
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid?
The IUPAC name of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid (CID 157078759) is [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid.
What is the SMILES notation for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid?
The canonical SMILES for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(Cl)c1.O=C(c1ccc(F)c(Cl)c1)N1CC[C@]2(c3ccccn3)OCO[C@@H]2C1.c1ccc([C@]23CCNC[C@H]2OCO3)nc1.
What is the InChIKey of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid?
The InChIKey is ADGZCSVLUBRWTM-SRUJWUAQSA-N. The full InChI is InChI=1S/C18H16ClFN2O3.C11H14N2O2.C7H4ClFO2/c19-13-9-12(4-5-14(13)20)17(23)22-8-6-18(15-3-1-2-7-21-15)16(10-22)24-11-25-18;1-2-5-13-9(3-1)11-4-6-12-7-10(11)14-8-15-11;8-5-3-4(7(10)11)1-2-6(5)9/h1-5,7,9,16H,6,8,10-11H2;1-3,5,10,12H,4,6-8H2;1-3H,(H,10,11)/t16-,18-;10-,11-;/m11./s1.
What are the key properties of [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid?
[(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid has a molecular weight of 743.59 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-(3-chloro-4-fluorophenyl)methanone;(3aR,7aR)-7a-pyridin-2-yl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;3-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 157078759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).