1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C31H34ClFN4O5 — CID 122555691

About 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 122555691) has the molecular formula C31H34ClFN4O5 and a molecular weight of 597.09 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 122555691
• Molecular Formula: C31H34ClFN4O5
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.22
• IUPAC Name: 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C31H34ClFN4O5/c32-22-6-8-23(9-7-22)42-28-5-3-4-27(35-28)37-13-10-20(18-37)31(39)34-25(19-36-11-1-2-12-36)29(38)21-16-24(33)30-26(17-21)40-14-15-41-30/h3-9,16-17,20,25,29,38H,1-2,10-15,18-19H2,(H,34,39)/t20?,25-,29-/m1/s1
• InChIKey: XUSQEHGHQJPPNX-JHIJRVFASA-N
• XLogP: 4.58
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 122555691) is 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)C1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.

What is the InChIKey of 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is XUSQEHGHQJPPNX-JHIJRVFASA-N. The full InChI is InChI=1S/C31H34ClFN4O5/c32-22-6-8-23(9-7-22)42-28-5-3-4-27(35-28)37-13-10-20(18-37)31(39)34-25(19-36-11-1-2-12-36)29(38)21-16-24(33)30-26(17-21)40-14-15-41-30/h3-9,16-17,20,25,29,38H,1-2,10-15,18-19H2,(H,34,39)/t20?,25-,29-/m1/s1.

What are the key properties of 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 597.09 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).