4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide

C35H50FN3O6 — CID 123281523

About 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide

4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide (PubChem CID 123281523) has the molecular formula C35H50FN3O6 and a molecular weight of 627.80 g/mol. Its IUPAC name is 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide
• PubChem CID: 123281523
• Molecular Formula: C35H50FN3O6
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.37
• IUPAC Name: 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide
• SMILES: CC1CC2CC3CC(CNC(=O)CCCc4ccc(Cc5c(OC6OC(CO)C(F)C(O)C6O)n[nH]c5C(C)C)cc4)(C1)C3C2
• InChI: InChI=1S/C35H50FN3O6/c1-19(2)30-25(33(39-38-30)45-34-32(43)31(42)29(36)27(17-40)44-34)13-22-9-7-21(8-10-22)5-4-6-28(41)37-18-35-15-20(3)11-23-12-24(16-35)26(35)14-23/h7-10,19-20,23-24,26-27,29,31-32,34,40,42-43H,4-6,11-18H2,1-3H3,(H,37,41)(H,38,39)
• InChIKey: CYPPXWMHBSOXDE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 136.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide?

The IUPAC name of 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide (CID 123281523) is 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide.

What is the SMILES notation for 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide?

The canonical SMILES for 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide is CC1CC2CC3CC(CNC(=O)CCCc4ccc(Cc5c(OC6OC(CO)C(F)C(O)C6O)n[nH]c5C(C)C)cc4)(C1)C3C2.

What is the InChIKey of 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide?

The InChIKey is CYPPXWMHBSOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN3O6/c1-19(2)30-25(33(39-38-30)45-34-32(43)31(42)29(36)27(17-40)44-34)13-22-9-7-21(8-10-22)5-4-6-28(41)37-18-35-15-20(3)11-23-12-24(16-35)26(35)14-23/h7-10,19-20,23-24,26-27,29,31-32,34,40,42-43H,4-6,11-18H2,1-3H3,(H,37,41)(H,38,39).

What are the key properties of 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide?

4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide has a molecular weight of 627.80 g/mol, XLogP of 4.18, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide is sourced from PubChem (CID 123281523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).