N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C29H32F3N5O3S — CID 123553064

About N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 123553064) has the molecular formula C29H32F3N5O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 123553064
• Molecular Formula: C29H32F3N5O3S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.22
• IUPAC Name: N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CCCCS(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCCC(N)C3)CCC4O)ccc2F)c(F)c1
• InChI: InChI=1S/C29H32F3N5O3S/c1-2-3-11-41(40)17-12-20(31)25(21(32)13-17)27-19(30)7-8-22(35-27)29(39)36-23-14-34-26-18(6-9-24(26)38)28(23)37-10-4-5-16(33)15-37/h7-8,12-14,16,24,38H,2-6,9-11,15,33H2,1H3,(H,36,39)
• InChIKey: IODCDBYLFHCXDJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 123553064) is N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CCCCS(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CCCC(N)C3)CCC4O)ccc2F)c(F)c1.

What is the InChIKey of N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is IODCDBYLFHCXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3S/c1-2-3-11-41(40)17-12-20(31)25(21(32)13-17)27-19(30)7-8-22(35-27)29(39)36-23-14-34-26-18(6-9-24(26)38)28(23)37-10-4-5-16(33)15-37/h7-8,12-14,16,24,38H,2-6,9-11,15,33H2,1H3,(H,36,39).

What are the key properties of N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123553064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).