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

C32H37F2N5O2 — CID 176681569

IUPAC3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
SMILESN[C@@H]1CCN(C(=O)N2CCN(Cc3ccc(-c4ccccc4)[nH]c3=O)C3(CCCC3)C2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C32H37F2N5O2/c33-25-16-24(17-26(34)18-25)29-19-27(35)10-13-39(29)31(41)37-14-15-38(32(21-37)11-4-5-12-32)20-23-8-9-28(36-30(23)40)22-6-2-1-3-7-22/h1-3,6-9,16-18,27,29H,4-5,10-15,19-21,35H2,(H,36,40)/t27-,29+/m1/s1
InChIKeyLAGQIFLSIQPSQA-PXJZQJOASA-N
MW561.68 g/mol
LogP5.03
Rot. Bonds4

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

3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one (PubChem CID 176681569) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
PubChem CID176681569
Molecular FormulaC32H37F2N5O2
Molecular Weight561.68 g/mol
Exact Mass561.29
IUPAC Name3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
SMILESN[C@@H]1CCN(C(=O)N2CCN(Cc3ccc(-c4ccccc4)[nH]c3=O)C3(CCCC3)C2)[C@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C32H37F2N5O2/c33-25-16-24(17-26(34)18-25)29-19-27(35)10-13-39(29)31(41)37-14-15-38(32(21-37)11-4-5-12-32)20-23-8-9-28(36-30(23)40)22-6-2-1-3-7-22/h1-3,6-9,16-18,27,29H,4-5,10-15,19-21,35H2,(H,36,40)/t27-,29+/m1/s1
InChIKeyLAGQIFLSIQPSQA-PXJZQJOASA-N
XLogP5.03
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one?
The IUPAC name of 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one (CID 176681569) is 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one is N[C@@H]1CCN(C(=O)N2CCN(Cc3ccc(-c4ccccc4)[nH]c3=O)C3(CCCC3)C2)[C@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one?
The InChIKey is LAGQIFLSIQPSQA-PXJZQJOASA-N. The full InChI is InChI=1S/C32H37F2N5O2/c33-25-16-24(17-26(34)18-25)29-19-27(35)10-13-39(29)31(41)37-14-15-38(32(21-37)11-4-5-12-32)20-23-8-9-28(36-30(23)40)22-6-2-1-3-7-22/h1-3,6-9,16-18,27,29H,4-5,10-15,19-21,35H2,(H,36,40)/t27-,29+/m1/s1.
What are the key properties of 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one?
3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one has a molecular weight of 561.68 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(2S,4R)-4-amino-2-(3,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 176681569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).