3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

C33H38F3N5O2 — CID 167460333

About 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 167460333) has the molecular formula C33H38F3N5O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
• PubChem CID: 167460333
• Molecular Formula: C33H38F3N5O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4F)cc3=O)C3(CCCC3)C2)C(c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C33H38F3N5O2/c1-37-26-9-13-41(30(17-26)22-14-24(34)16-25(35)15-22)32(43)39-12-8-23(33(20-39)10-4-5-11-33)19-40-21-38-29(18-31(40)42)27-6-2-3-7-28(27)36/h2-3,6-7,14-16,18,21,23,26,30,37H,4-5,8-13,17,19-20H2,1H3/t23-,26+,30?/m0/s1
• InChIKey: VWFDSMIYDXGFCL-RTTIQSJWSA-N
• XLogP: 5.76
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?

The IUPAC name of 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 167460333) is 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

What is the SMILES notation for 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?

The canonical SMILES for 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4F)cc3=O)C3(CCCC3)C2)C(c2cc(F)cc(F)c2)C1.

What is the InChIKey of 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?

The InChIKey is VWFDSMIYDXGFCL-RTTIQSJWSA-N. The full InChI is InChI=1S/C33H38F3N5O2/c1-37-26-9-13-41(30(17-26)22-14-24(34)16-25(35)15-22)32(43)39-12-8-23(33(20-39)10-4-5-11-33)19-40-21-38-29(18-31(40)42)27-6-2-3-7-28(27)36/h2-3,6-7,14-16,18,21,23,26,30,37H,4-5,8-13,17,19-20H2,1H3/t23-,26+,30?/m0/s1.

What are the key properties of 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?

3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 593.69 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 167460333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).