N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C26H34F2N5O5P — CID 160549489

About N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 160549489) has the molecular formula C26H34F2N5O5P and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 160549489
• Molecular Formula: C26H34F2N5O5P
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.23
• IUPAC Name: N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C(F)(F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C26H34F2N5O5P/c1-6-20-22(38-39(36-16-10-14-29)33(17(2)3)18(4)5)26(27,28)24(37-20)32-15-13-21(31-25(32)35)30-23(34)19-11-8-7-9-12-19/h7-9,11-13,15,17-18,20,22,24H,6,10,16H2,1-5H3,(H,30,31,34,35)/t20-,22-,24-,39?/m1/s1
• InChIKey: QXWHHBVWBRUTFN-JTQGBDAJSA-N
• XLogP: 5.10
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 160549489) is N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C(F)(F)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is QXWHHBVWBRUTFN-JTQGBDAJSA-N. The full InChI is InChI=1S/C26H34F2N5O5P/c1-6-20-22(38-39(36-16-10-14-29)33(17(2)3)18(4)5)26(27,28)24(37-20)32-15-13-21(31-25(32)35)30-23(34)19-11-8-7-9-12-19/h7-9,11-13,15,17-18,20,22,24H,6,10,16H2,1-5H3,(H,30,31,34,35)/t20-,22-,24-,39?/m1/s1.

What are the key properties of N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 565.56 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 160549489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).