3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one

C104H108F2N16O11S — CID 159523080

About 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one

3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one (PubChem CID 159523080) has the molecular formula C104H108F2N16O11S and a molecular weight of 1828.17 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one
• PubChem CID: 159523080
• Molecular Formula: C104H108F2N16O11S
• Molecular Weight: 1828.17 g/mol
• Exact Mass: 1826.81
• IUPAC Name: 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one
• SMILES: CN1CCN(c2cc(C3=NCc4ccc(OC5COC5)cc43)ccn2)CC1=O.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC5CC5)cc43)ccn2)C[C@@H]1O.FC1(F)CCN(c2cc(C3=NCc4ccc(OC5CC5)cc43)ccn2)CC1.O=S1(=O)CC2CC(C1)N(c1cc(C3=NCc4ccc(OC5CC5)cc43)ccn1)C2.c1cc(C2=NCc3ccc(OC4CC4)cc32)cc(N2CCC2)n1
• InChI: InChI=1S/C22H23N3O3S.C21H21F2N3O.C21H22N4O3.C21H23N3O3.C19H19N3O/c26-29(27)12-14-7-17(13-29)25(11-14)21-8-15(5-6-23-21)22-20-9-19(28-18-3-4-18)2-1-16(20)10-24-22;22-21(23)6-9-26(10-7-21)19-11-14(5-8-24-19)20-18-12-17(27-16-3-4-16)2-1-15(18)13-25-20;1-24-6-7-25(11-20(24)26)19-8-14(4-5-22-19)21-18-9-16(28-17-12-27-13-17)3-2-15(18)10-23-21;1-26-19-12-24(11-18(19)25)20-8-13(6-7-22-20)21-17-9-16(27-15-4-5-15)3-2-14(17)10-23-21;1-8-22(9-1)18-10-13(6-7-20-18)19-17-11-16(23-15-4-5-15)3-2-14(17)12-21-19/h1-2,5-6,8-9,14,17-18H,3-4,7,10-13H2;1-2,5,8,11-12,16H,3-4,6-7,9-10,13H2;2-5,8-9,17H,6-7,10-13H2,1H3;2-3,6-9,15,18-19,25H,4-5,10-12H2,1H3;2-3,6-7,10-11,15H,1,4-5,8-9,12H2/t;;;18-,19-;/m...0./s1
• InChIKey: MCAYWNPOYNLQQY-JLULWGSESA-N
• XLogP: 13.65
• TPSA: 281.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.17
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one?

The IUPAC name of 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one (CID 159523080) is 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one.

What is the SMILES notation for 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one?

The canonical SMILES for 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one is CN1CCN(c2cc(C3=NCc4ccc(OC5COC5)cc43)ccn2)CC1=O.CO[C@H]1CN(c2cc(C3=NCc4ccc(OC5CC5)cc43)ccn2)C[C@@H]1O.FC1(F)CCN(c2cc(C3=NCc4ccc(OC5CC5)cc43)ccn2)CC1.O=S1(=O)CC2CC(C1)N(c1cc(C3=NCc4ccc(OC5CC5)cc43)ccn1)C2.c1cc(C2=NCc3ccc(OC4CC4)cc32)cc(N2CCC2)n1.

What is the InChIKey of 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one?

The InChIKey is MCAYWNPOYNLQQY-JLULWGSESA-N. The full InChI is InChI=1S/C22H23N3O3S.C21H21F2N3O.C21H22N4O3.C21H23N3O3.C19H19N3O/c26-29(27)12-14-7-17(13-29)25(11-14)21-8-15(5-6-23-21)22-20-9-19(28-18-3-4-18)2-1-16(20)10-24-22;22-21(23)6-9-26(10-7-21)19-11-14(5-8-24-19)20-18-12-17(27-16-3-4-16)2-1-15(18)13-25-20;1-24-6-7-25(11-20(24)26)19-8-14(4-5-22-19)21-18-9-16(28-17-12-27-13-17)3-2-15(18)10-23-21;1-26-19-12-24(11-18(19)25)20-8-13(6-7-22-20)21-17-9-16(27-15-4-5-15)3-2-14(17)10-23-21;1-8-22(9-1)18-10-13(6-7-20-18)19-17-11-16(23-15-4-5-15)3-2-14(17)12-21-19/h1-2,5-6,8-9,14,17-18H,3-4,7,10-13H2;1-2,5,8,11-12,16H,3-4,6-7,9-10,13H2;2-5,8-9,17H,6-7,10-13H2,1H3;2-3,6-9,15,18-19,25H,4-5,10-12H2,1H3;2-3,6-7,10-11,15H,1,4-5,8-9,12H2/t;;;18-,19-;/m...0./s1.

What are the key properties of 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one?

3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one has a molecular weight of 1828.17 g/mol, XLogP of 13.65, 21 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3λ6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 159523080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).