N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

C29H31FN6O2 — CID 67101367

About N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide

N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (PubChem CID 67101367) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
• PubChem CID: 67101367
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
• SMILES: N#Cc1ccccc1-c1ccc(C(=O)NCC2CCC(=O)N2CCCN)c(NCCc2cccc(F)c2)n1
• InChI: InChI=1S/C29H31FN6O2/c30-22-7-3-5-20(17-22)13-15-33-28-25(10-11-26(35-28)24-8-2-1-6-21(24)18-32)29(38)34-19-23-9-12-27(37)36(23)16-4-14-31/h1-3,5-8,10-11,17,23H,4,9,12-16,19,31H2,(H,33,35)(H,34,38)
• InChIKey: FOVJDWVVQWCOQL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 124.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?

The IUPAC name of N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide (CID 67101367) is N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?

The canonical SMILES for N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is N#Cc1ccccc1-c1ccc(C(=O)NCC2CCC(=O)N2CCCN)c(NCCc2cccc(F)c2)n1.

What is the InChIKey of N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?

The InChIKey is FOVJDWVVQWCOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c30-22-7-3-5-20(17-22)13-15-33-28-25(10-11-26(35-28)24-8-2-1-6-21(24)18-32)29(38)34-19-23-9-12-27(37)36(23)16-4-14-31/h1-3,5-8,10-11,17,23H,4,9,12-16,19,31H2,(H,33,35)(H,34,38).

What are the key properties of N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide?

N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).