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

C28H34FN5O4 — CID 123149700

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

N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 123149700) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
• PubChem CID: 123149700
• Molecular Formula: C28H34FN5O4
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
• SMILES: Cn1ncc2cc(N3CCC(C(=O)NC(CN4CCCC4)C(O)c4cc(F)c5c(c4)OCCO5)C3)ccc21
• InChI: InChI=1S/C28H34FN5O4/c1-32-24-5-4-21(12-20(24)15-30-32)34-9-6-18(16-34)28(36)31-23(17-33-7-2-3-8-33)26(35)19-13-22(29)27-25(14-19)37-10-11-38-27/h4-5,12-15,18,23,26,35H,2-3,6-11,16-17H2,1H3,(H,31,36)
• InChIKey: XACKBDXJLWHZSW-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide (CID 123149700) is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide is Cn1ncc2cc(N3CCC(C(=O)NC(CN4CCCC4)C(O)c4cc(F)c5c(c4)OCCO5)C3)ccc21.

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

The InChIKey is XACKBDXJLWHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-32-24-5-4-21(12-20(24)15-30-32)34-9-6-18(16-34)28(36)31-23(17-33-7-2-3-8-33)26(35)19-13-22(29)27-25(14-19)37-10-11-38-27/h4-5,12-15,18,23,26,35H,2-3,6-11,16-17H2,1H3,(H,31,36).

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

N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123149700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).