N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide

C31H35FN4O5 — CID 122555640

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 122555640) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 122555640
• Molecular Formula: C31H35FN4O5
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2cccc(Oc3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C31H35FN4O5/c32-23-7-9-24(10-8-23)41-29-5-3-4-28(34-29)36-15-12-22(19-36)31(38)33-25(20-35-13-1-2-14-35)30(37)21-6-11-26-27(18-21)40-17-16-39-26/h3-11,18,22,25,30,37H,1-2,12-17,19-20H2,(H,33,38)/t22?,25-,30-/m1/s1
• InChIKey: ZUTKJYBUDXMOHX-IXLJXZAVSA-N
• XLogP: 3.92
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 122555640) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2cccc(Oc3ccc(F)cc3)n2)C1.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?

The InChIKey is ZUTKJYBUDXMOHX-IXLJXZAVSA-N. The full InChI is InChI=1S/C31H35FN4O5/c32-23-7-9-24(10-8-23)41-29-5-3-4-28(34-29)36-15-12-22(19-36)31(38)33-25(20-35-13-1-2-14-35)30(37)21-6-11-26-27(18-21)40-17-16-39-26/h3-11,18,22,25,30,37H,1-2,12-17,19-20H2,(H,33,38)/t22?,25-,30-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 562.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).