6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one

C31H34FN3O3 — CID 167706069

About 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one

6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one (PubChem CID 167706069) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one.

Molecular Properties

• Compound Name: 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one
• PubChem CID: 167706069
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one
• SMILES: C[C@@H](CF)NCC(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CC4(COC4)C3)cc2)cc1
• InChI: InChI=1S/C31H34FN3O3/c1-22(15-32)34-16-27(14-28-30(37)29(36)12-13-33-28)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)17-35-18-31(19-35)20-38-21-31/h4-11,13,22,27,34,37H,12,14-21H2,1H3/t22-,27?/m0/s1
• InChIKey: DDDLGLNEHJRXNQ-YMQLSTQVSA-N
• XLogP: 4.15
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The IUPAC name of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one (CID 167706069) is 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one.

What is the SMILES notation for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The canonical SMILES for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one is C[C@@H](CF)NCC(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CC4(COC4)C3)cc2)cc1.

What is the InChIKey of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

The InChIKey is DDDLGLNEHJRXNQ-YMQLSTQVSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-22(15-32)34-16-27(14-28-30(37)29(36)12-13-33-28)26-10-8-24(9-11-26)3-2-23-4-6-25(7-5-23)17-35-18-31(19-35)20-38-21-31/h4-11,13,22,27,34,37H,12,14-21H2,1H3/t22-,27?/m0/s1.

What are the key properties of 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one?

6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one has a molecular weight of 515.63 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one is sourced from PubChem (CID 167706069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).