(3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C26H31FN6O5 — CID 90768493

About (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 90768493) has the molecular formula C26H31FN6O5 and a molecular weight of 526.57 g/mol. Its IUPAC name is (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 90768493
• Molecular Formula: C26H31FN6O5
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.23
• IUPAC Name: (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CNC(=O)c1cc(Nc2nc(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n2)n(C)n1
• InChI: InChI=1S/C26H31FN6O5/c1-14(2)23-19(10-9-17(34)11-18(35)12-22(36)37)24(15-5-7-16(27)8-6-15)31-26(30-23)29-21-13-20(25(38)28-3)32-33(21)4/h5-10,13-14,17-18,34-35H,11-12H2,1-4H3,(H,28,38)(H,36,37)(H,29,30,31)/t17-,18-/m1/s1
• InChIKey: OTDGPOXXTSREGU-QZTJIDSGSA-N
• XLogP: 2.84
• TPSA: 162.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 90768493) is (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CNC(=O)c1cc(Nc2nc(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n2)n(C)n1.

What is the InChIKey of (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is OTDGPOXXTSREGU-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H31FN6O5/c1-14(2)23-19(10-9-17(34)11-18(35)12-22(36)37)24(15-5-7-16(27)8-6-15)31-26(30-23)29-21-13-20(25(38)28-3)32-33(21)4/h5-10,13-14,17-18,34-35H,11-12H2,1-4H3,(H,28,38)(H,36,37)(H,29,30,31)/t17-,18-/m1/s1.

What are the key properties of (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 526.57 g/mol, XLogP of 2.84, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 90768493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).