(3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

C30H36FN4O6- — CID 59831937

About (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (PubChem CID 59831937) has the molecular formula C30H36FN4O6- and a molecular weight of 567.64 g/mol. Its IUPAC name is (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 59831937
• Molecular Formula: C30H36FN4O6-
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.26
• IUPAC Name: (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)NCc2ccc(C(=O)N(C)C)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
• InChI: InChI=1S/C30H37FN4O6/c1-18(2)27-25(14-13-23(36)15-24(37)16-26(38)39)35(22-11-9-21(31)10-12-22)33-28(27)29(40)32-17-19-5-7-20(8-6-19)30(41)34(3)4/h5-12,18,23-24,36-37H,13-17H2,1-4H3,(H,32,40)(H,38,39)/p-1/t23-,24-/m1/s1
• InChIKey: NRHMUVWUITXZFM-DNQXCXABSA-M
• XLogP: 1.95
• TPSA: 147.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate (CID 59831937) is (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)NCc2ccc(C(=O)N(C)C)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].

What is the InChIKey of (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

The InChIKey is NRHMUVWUITXZFM-DNQXCXABSA-M. The full InChI is InChI=1S/C30H37FN4O6/c1-18(2)27-25(14-13-23(36)15-24(37)16-26(38)39)35(22-11-9-21(31)10-12-22)33-28(27)29(40)32-17-19-5-7-20(8-6-19)30(41)34(3)4/h5-12,18,23-24,36-37H,13-17H2,1-4H3,(H,32,40)(H,38,39)/p-1/t23-,24-/m1/s1.

What are the key properties of (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate?

(3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate has a molecular weight of 567.64 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 59831937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).