2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide

C29H28FN5O5 — CID 3760052

About 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide

2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 3760052) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide
• PubChem CID: 3760052
• Molecular Formula: C29H28FN5O5
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide
• SMILES: O=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cccnc1Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28FN5O5/c30-19-3-5-23-22(14-19)18(16-34-23)7-11-33-28(37)29(8-12-31-13-9-29)35-26(36)21-2-1-10-32-27(21)40-20-4-6-24-25(15-20)39-17-38-24/h1-6,10,14-16,31,34H,7-9,11-13,17H2,(H,33,37)(H,35,36)
• InChIKey: SSYMUASSFADKAJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 126.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide (CID 3760052) is 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cccnc1Oc1ccc2c(c1)OCO2.

What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide?

The InChIKey is SSYMUASSFADKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c30-19-3-5-23-22(14-19)18(16-34-23)7-11-33-28(37)29(8-12-31-13-9-29)35-26(36)21-2-1-10-32-27(21)40-20-4-6-24-25(15-20)39-17-38-24/h1-6,10,14-16,31,34H,7-9,11-13,17H2,(H,33,37)(H,35,36).

What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide?

2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(5-fluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3760052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).