(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

C27H31FN4O5 — CID 68799477

About (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 68799477) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 68799477
• Molecular Formula: C27H31FN4O5
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.23
• IUPAC Name: (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cn1
• InChI: InChI=1S/C27H31FN4O5/c1-16(2)25-23(11-10-21(33)12-22(34)13-24(35)36)32(20-8-6-19(28)7-9-20)31-26(25)27(37)30-15-18-5-4-17(3)29-14-18/h4-11,14,16,21-22,33-34H,12-13,15H2,1-3H3,(H,30,37)(H,35,36)/b11-10+/t21-,22+/m0/s1
• InChIKey: HEGHARGYVSIRDS-MRJFECKCSA-N
• XLogP: 3.37
• TPSA: 137.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 68799477) is (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cn1.

What is the InChIKey of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is HEGHARGYVSIRDS-MRJFECKCSA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-16(2)25-23(11-10-21(33)12-22(34)13-24(35)36)32(20-8-6-19(28)7-9-20)31-26(25)27(37)30-15-18-5-4-17(3)29-14-18/h4-11,14,16,21-22,33-34H,12-13,15H2,1-3H3,(H,30,37)(H,35,36)/b11-10+/t21-,22+/m0/s1.

What are the key properties of (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 510.57 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 68799477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).