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

C35H43F2N5O2 — CID 167460332

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

3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 167460332) has the molecular formula C35H43F2N5O2 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 167460332
• Molecular Formula: C35H43F2N5O2
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: CC(C)N[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C35H43F2N5O2/c1-24(2)39-30-11-15-42(32(19-30)26-16-28(36)18-29(37)17-26)34(44)40-14-10-27(35(22-40)12-6-7-13-35)21-41-23-38-31(20-33(41)43)25-8-4-3-5-9-25/h3-5,8-9,16-18,20,23-24,27,30,32,39H,6-7,10-15,19,21-22H2,1-2H3/t27-,30+,32?/m0/s1
• InChIKey: RVPUFOIFGSUJNW-ARWGAJRFSA-N
• XLogP: 6.39
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.39
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-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 167460332) is 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

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

The canonical SMILES for 3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is CC(C)N[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)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-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is RVPUFOIFGSUJNW-ARWGAJRFSA-N. The full InChI is InChI=1S/C35H43F2N5O2/c1-24(2)39-30-11-15-42(32(19-30)26-16-28(36)18-29(37)17-26)34(44)40-14-10-27(35(22-40)12-6-7-13-35)21-41-23-38-31(20-33(41)43)25-8-4-3-5-9-25/h3-5,8-9,16-18,20,23-24,27,30,32,39H,6-7,10-15,19,21-22H2,1-2H3/t27-,30+,32?/m0/s1.

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

3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 603.76 g/mol, XLogP of 6.39, 6 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-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 167460332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).