N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide

C29H30F2N4O4 — CID 142470918

About N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470918) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide
• PubChem CID: 142470918
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide
• SMILES: CO[C@H]1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C29H30F2N4O4/c1-39-23-12-13-35(17-23)16-22-10-6-20(7-11-22)3-2-19-4-8-21(9-5-19)14-24(28(37)32-15-25(30)31)26-27(36)29(38)34-18-33-26/h4-11,18,23-25,36H,12-17H2,1H3,(H,32,37)(H,33,34,38)/t23-,24?/m0/s1
• InChIKey: BJGOAZBDLAPQCT-UXMRNZNESA-N
• XLogP: 2.80
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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 N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide?

The IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide (CID 142470918) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide?

The canonical SMILES for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide is CO[C@H]1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)C1.

What is the InChIKey of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide?

The InChIKey is BJGOAZBDLAPQCT-UXMRNZNESA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-39-23-12-13-35(17-23)16-22-10-6-20(7-11-22)3-2-19-4-8-21(9-5-19)14-24(28(37)32-15-25(30)31)26-27(36)29(38)34-18-33-26/h4-11,18,23-25,36H,12-17H2,1H3,(H,32,37)(H,33,34,38)/t23-,24?/m0/s1.

What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide?

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide has a molecular weight of 536.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).