3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one

C31H43F2N5O2 — CID 176681642

About 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one

3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one (PubChem CID 176681642) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one
• PubChem CID: 176681642
• Molecular Formula: C31H43F2N5O2
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one
• SMILES: CCCc1[nH]c(C)cc(=O)c1CN1CCN(C(=O)N2CCC(NC)CC2c2cc(F)ccc2F)CC12CCCC2
• InChI: InChI=1S/C31H43F2N5O2/c1-4-7-27-25(29(39)16-21(2)35-27)19-37-15-14-36(20-31(37)11-5-6-12-31)30(40)38-13-10-23(34-3)18-28(38)24-17-22(32)8-9-26(24)33/h8-9,16-17,23,28,34H,4-7,10-15,18-20H2,1-3H3,(H,35,39)
• InChIKey: HKJCCSAXFLOVBS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one?

The IUPAC name of 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one (CID 176681642) is 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one.

What is the SMILES notation for 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one?

The canonical SMILES for 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one is CCCc1[nH]c(C)cc(=O)c1CN1CCN(C(=O)N2CCC(NC)CC2c2cc(F)ccc2F)CC12CCCC2.

What is the InChIKey of 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one?

The InChIKey is HKJCCSAXFLOVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N5O2/c1-4-7-27-25(29(39)16-21(2)35-27)19-37-15-14-36(20-31(37)11-5-6-12-31)30(40)38-13-10-23(34-3)18-28(38)24-17-22(32)8-9-26(24)33/h8-9,16-17,23,28,34H,4-7,10-15,18-20H2,1-3H3,(H,35,39).

What are the key properties of 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one?

3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one has a molecular weight of 555.71 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one is sourced from PubChem (CID 176681642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).