[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate

C28H34F2N6O7 — CID 156637396

About [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 156637396) has the molecular formula C28H34F2N6O7 and a molecular weight of 604.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 156637396
• Molecular Formula: C28H34F2N6O7
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.25
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(Cc1ccnn1C)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C28H34F2N6O7/c1-15(38)42-26-24(36-13-20(32-33-36)16-9-17(29)11-18(30)10-16)25(40)23(14-37)43-27(26)28(41)35(12-19-7-8-31-34(19)2)21-5-3-4-6-22(21)39/h7-11,13,21-27,37,39-40H,3-6,12,14H2,1-2H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1
• InChIKey: HVLSAHHEPYNWFU-GYNXXCPKSA-N
• XLogP: 0.88
• TPSA: 165.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate (CID 156637396) is [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(Cc1ccnn1C)[C@H]1CCCC[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is HVLSAHHEPYNWFU-GYNXXCPKSA-N. The full InChI is InChI=1S/C28H34F2N6O7/c1-15(38)42-26-24(36-13-20(32-33-36)16-9-17(29)11-18(30)10-16)25(40)23(14-37)43-27(26)28(41)35(12-19-7-8-31-34(19)2)21-5-3-4-6-22(21)39/h7-11,13,21-27,37,39-40H,3-6,12,14H2,1-2H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 604.61 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-2-[[(1S,2S)-2-hydroxycyclohexyl]-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 156637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).