6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

C29H38F2N6O3 — CID 146627565

About 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146627565) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• PubChem CID: 146627565
• Molecular Formula: C29H38F2N6O3
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• SMILES: O=C(N1CC[C@@](O)(Cn2cnc(N3CCC(F)(F)C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
• InChI: InChI=1S/C29H38F2N6O3/c30-29(31)11-14-34(20-29)24-16-25(38)36(21-33-24)19-28(40)10-13-35(18-27(28)8-4-5-9-27)26(39)37-15-12-32-17-23(37)22-6-2-1-3-7-22/h1-3,6-7,16,21,23,32,40H,4-5,8-15,17-20H2/t23-,28+/m0/s1
• InChIKey: SKHFSJAJVTXAGN-NEKDWFFYSA-N
• XLogP: 2.85
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146627565) is 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(N3CCC(F)(F)C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.

What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The InChIKey is SKHFSJAJVTXAGN-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c30-29(31)11-14-34(20-29)24-16-25(38)36(21-33-24)19-28(40)10-13-35(18-27(28)8-4-5-9-27)26(39)37-15-12-32-17-23(37)22-6-2-1-3-7-22/h1-3,6-7,16,21,23,32,40H,4-5,8-15,17-20H2/t23-,28+/m0/s1.

What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 556.66 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluoropyrrolidin-1-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146627565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).