(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide

C25H25ClF2N4O4 — CID 71042601

About (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide (PubChem CID 71042601) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 71042601
• Molecular Formula: C25H25ClF2N4O4
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12
• InChI: InChI=1S/C25H25ClF2N4O4/c1-14(34)17-10-31(23-15(17)6-4-8-29-23)11-21(35)32-13-25(2,28)9-20(32)24(36)30-19(12-33)16-5-3-7-18(26)22(16)27/h3-8,10,19-20,33H,9,11-13H2,1-2H3,(H,30,36)/t19-,20+,25-/m1/s1
• InChIKey: YNEWEHFDHUTFHF-OHUGHZGNSA-N
• XLogP: 3.21
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide (CID 71042601) is (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide?

The InChIKey is YNEWEHFDHUTFHF-OHUGHZGNSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-14(34)17-10-31(23-15(17)6-4-8-29-23)11-21(35)32-13-25(2,28)9-20(32)24(36)30-19(12-33)16-5-3-7-18(26)22(16)27/h3-8,10,19-20,33H,9,11-13H2,1-2H3,(H,30,36)/t19-,20+,25-/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71042601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).