4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid

C27H22ClFN4O4 — CID 174268756

About 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid

4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid (PubChem CID 174268756) has the molecular formula C27H22ClFN4O4 and a molecular weight of 520.95 g/mol. Its IUPAC name is 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid
• PubChem CID: 174268756
• Molecular Formula: C27H22ClFN4O4
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.13
• IUPAC Name: 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid
• SMILES: Cc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4cc[nH]c4[nH]c3=O)=NN2C(=O)C(F)CC(=O)O)cc1
• InChI: InChI=1S/C27H22ClFN4O4/c1-14-2-4-15(5-3-14)21-13-20(32-33(21)27(37)19(29)12-22(34)35)24-23(16-6-8-17(28)9-7-16)18-10-11-30-25(18)31-26(24)36/h2-11,19,21H,12-13H2,1H3,(H,34,35)(H2,30,31,36)/t19?,21-/m0/s1
• InChIKey: OXJXQHGUHKXFAK-QWAKEFERSA-N
• XLogP: 4.98
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid?

The IUPAC name of 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid (CID 174268756) is 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid?

The canonical SMILES for 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid is Cc1ccc([C@@H]2CC(c3c(-c4ccc(Cl)cc4)c4cc[nH]c4[nH]c3=O)=NN2C(=O)C(F)CC(=O)O)cc1.

What is the InChIKey of 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid?

The InChIKey is OXJXQHGUHKXFAK-QWAKEFERSA-N. The full InChI is InChI=1S/C27H22ClFN4O4/c1-14-2-4-15(5-3-14)21-13-20(32-33(21)27(37)19(29)12-22(34)35)24-23(16-6-8-17(28)9-7-16)18-10-11-30-25(18)31-26(24)36/h2-11,19,21H,12-13H2,1H3,(H,34,35)(H2,30,31,36)/t19?,21-/m0/s1.

What are the key properties of 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid?

4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid has a molecular weight of 520.95 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-5-[4-(4-chlorophenyl)-6-oxo-1,7-dihydropyrrolo[2,3-b]pyridin-5-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-fluoro-4-oxobutanoic acid is sourced from PubChem (CID 174268756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).