N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine

C115H86Cl3F14N15O12 — CID 160926582

About N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine (PubChem CID 160926582) has the molecular formula C115H86Cl3F14N15O12 and a molecular weight of 2246.40 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine
• PubChem CID: 160926582
• Molecular Formula: C115H86Cl3F14N15O12
• Molecular Weight: 2246.40 g/mol
• Exact Mass: 2243.57
• IUPAC Name: N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine
• SMILES: Cc1cccnc1CNc1ccc(-c2cccc3c2OC(F)(F)O3)cn1.FC1(F)Oc2cc(Cl)c(-c3ccc(NC[C@@H]4C[C@H]5C=C[C@@H]4C5)nc3)cc2O1.Fc1cccc(F)c1CNc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Fc1cccc(F)c1CNc1cnc(-c2cccc3c2OC(F)(F)O3)cn1.[2H]C1([2H])Oc2cc(C)c(-c3ccc(NCc4c(F)cccc4F)nc3)cc2O1.[2H]C1([2H])Oc2cc(C)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1
• InChI: InChI=1S/C20H17ClF2N2O2.C20H17ClN2O2.C20H16F2N2O2.C19H15F2N3O2.C18H10ClF4N3O2.C18H11F4N3O2/c21-16-8-18-17(26-20(22,23)27-18)7-15(16)13-3-4-19(24-9-13)25-10-14-6-11-1-2-12(14)5-11;1-13-8-18-19(25-12-24-18)9-16(13)14-6-7-20(22-10-14)23-11-15-4-2-3-5-17(15)21;1-12-7-18-19(26-11-25-18)8-14(12)13-5-6-20(23-9-13)24-10-15-16(21)3-2-4-17(15)22;1-12-4-3-9-22-15(12)11-24-17-8-7-13(10-23-17)14-5-2-6-16-18(14)26-19(20,21)25-16;19-11-5-16-15(27-18(22,23)28-16)4-9(11)14-7-26-17(8-24-14)25-6-10-12(20)2-1-3-13(10)21;19-12-4-2-5-13(20)11(12)7-24-16-9-23-14(8-25-16)10-3-1-6-15-17(10)27-18(21,22)26-15/h1-4,7-9,11-12,14H,5-6,10H2,(H,24,25);2-10H,11-12H2,1H3,(H,22,23);2-9H,10-11H2,1H3,(H,23,24);2-10H,11H2,1H3,(H,23,24);1-5,7-8H,6H2,(H,25,26);1-6,8-9H,7H2,(H,24,25)/t11-,12+,14-;;;;;/m0...../s1/i;12D2;11D2
• InChIKey: SSSKYXBIWAQAFC-NTYITWAKSA-N
• XLogP: 28.82
• TPSA: 298.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.40
LogP ≤ 5	28.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine?

The IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine (CID 160926582) is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine.

What is the SMILES notation for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine?

The canonical SMILES for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine is Cc1cccnc1CNc1ccc(-c2cccc3c2OC(F)(F)O3)cn1.FC1(F)Oc2cc(Cl)c(-c3ccc(NC[C@@H]4C[C@H]5C=C[C@@H]4C5)nc3)cc2O1.Fc1cccc(F)c1CNc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Fc1cccc(F)c1CNc1cnc(-c2cccc3c2OC(F)(F)O3)cn1.[2H]C1([2H])Oc2cc(C)c(-c3ccc(NCc4c(F)cccc4F)nc3)cc2O1.[2H]C1([2H])Oc2cc(C)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1.

What is the InChIKey of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine?

The InChIKey is SSSKYXBIWAQAFC-NTYITWAKSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2.C20H17ClN2O2.C20H16F2N2O2.C19H15F2N3O2.C18H10ClF4N3O2.C18H11F4N3O2/c21-16-8-18-17(26-20(22,23)27-18)7-15(16)13-3-4-19(24-9-13)25-10-14-6-11-1-2-12(14)5-11;1-13-8-18-19(25-12-24-18)9-16(13)14-6-7-20(22-10-14)23-11-15-4-2-3-5-17(15)21;1-12-7-18-19(26-11-25-18)8-14(12)13-5-6-20(23-9-13)24-10-15-16(21)3-2-4-17(15)22;1-12-4-3-9-22-15(12)11-24-17-8-7-13(10-23-17)14-5-2-6-16-18(14)26-19(20,21)25-16;19-11-5-16-15(27-18(22,23)28-16)4-9(11)14-7-26-17(8-24-14)25-6-10-12(20)2-1-3-13(10)21;19-12-4-2-5-13(20)11(12)7-24-16-9-23-14(8-25-16)10-3-1-6-15-17(10)27-18(21,22)26-15/h1-4,7-9,11-12,14H,5-6,10H2,(H,24,25);2-10H,11-12H2,1H3,(H,22,23);2-9H,10-11H2,1H3,(H,23,24);2-10H,11H2,1H3,(H,23,24);1-5,7-8H,6H2,(H,25,26);1-6,8-9H,7H2,(H,24,25)/t11-,12+,14-;;;;;/m0...../s1/i;12D2;11D2;;;.

What are the key properties of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine?

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 2246.40 g/mol, XLogP of 28.82, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;N-[(2-chlorophenyl)methyl]-5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine;5-(2,2-dideuterio-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(2,6-difluorophenyl)methyl]pyrazin-2-amine;5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 160926582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).