[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate

C29H32F2N5O5PS — CID 53496379

About [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate

[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate (PubChem CID 53496379) has the molecular formula C29H32F2N5O5PS and a molecular weight of 637.60 g/mol. Its IUPAC name is [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
• PubChem CID: 53496379
• Molecular Formula: C29H32F2N5O5PS
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.20
• IUPAC Name: [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
• SMILES: CC(C)OP(=O)(OCO[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-[13c]2[13cH][13cH][13c](C#N)[13cH][13cH]2)cs1)OC(C)C
• InChI: InChI=1S/C29H32F2N5O5PS/c1-19(2)40-42(37,41-20(3)4)39-18-38-29(15-36-17-33-16-34-36,25-11-10-24(30)12-26(25)31)21(5)28-35-27(14-43-28)23-8-6-22(13-32)7-9-23/h6-12,14,16-17,19-21H,15,18H2,1-5H3/t21-,29+/m0/s1/i6+1,7+1,8+1,9+1,22+1,23+1
• InChIKey: FDPWETHBSOYOEY-PEFLUMNFSA-N
• XLogP: 7.20
• TPSA: 121.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate?

The IUPAC name of [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate (CID 53496379) is [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate.

What is the SMILES notation for [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate?

The canonical SMILES for [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate is CC(C)OP(=O)(OCO[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-[13c]2[13cH][13cH][13c](C#N)[13cH][13cH]2)cs1)OC(C)C.

What is the InChIKey of [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate?

The InChIKey is FDPWETHBSOYOEY-PEFLUMNFSA-N. The full InChI is InChI=1S/C29H32F2N5O5PS/c1-19(2)40-42(37,41-20(3)4)39-18-38-29(15-36-17-33-16-34-36,25-11-10-24(30)12-26(25)31)21(5)28-35-27(14-43-28)23-8-6-22(13-32)7-9-23/h6-12,14,16-17,19-21H,15,18H2,1-5H3/t21-,29+/m0/s1/i6+1,7+1,8+1,9+1,22+1,23+1.

What are the key properties of [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate?

[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate has a molecular weight of 637.60 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate is sourced from PubChem (CID 53496379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).