(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C27H34FN3O4 — CID 10391449

About (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 10391449) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 10391449
• Molecular Formula: C27H34FN3O4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: Cc1nn(C(C)(C)C)c2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C27H34FN3O4/c1-15(2)25-21(12-11-19(32)13-20(33)14-22(34)35)24(17-7-9-18(28)10-8-17)23-16(3)30-31(26(23)29-25)27(4,5)6/h7-12,15,19-20,32-33H,13-14H2,1-6H3,(H,34,35)/b12-11+/t19-,20-/m1/s1
• InChIKey: HFRZCVVACWPTMC-XICOBVEKSA-N
• XLogP: 5.02
• TPSA: 108.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 10391449) is (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1nn(C(C)(C)C)c2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12.

What is the InChIKey of (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is HFRZCVVACWPTMC-XICOBVEKSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-15(2)25-21(12-11-19(32)13-20(33)14-22(34)35)24(17-7-9-18(28)10-8-17)23-16(3)30-31(26(23)29-25)27(4,5)6/h7-12,15,19-20,32-33H,13-14H2,1-6H3,(H,34,35)/b12-11+/t19-,20-/m1/s1.

What are the key properties of (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 483.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 10391449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).