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

C25H25ClF2N4O5 — CID 130301709

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

[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 130301709) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
• PubChem CID: 130301709
• Molecular Formula: C25H25ClF2N4O5
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@@H]2OC(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ncccc12
• InChI: InChI=1S/C25H25ClF2N4O5/c1-14(34)17-10-31(23-15(17)6-4-8-29-23)11-20(35)32-13-25(2,28)9-21(32)37-24(36)30-19(12-33)16-5-3-7-18(26)22(16)27/h3-8,10,19,21,33H,9,11-13H2,1-2H3,(H,30,36)/t19-,21+,25-/m1/s1
• InChIKey: CQMVHSBWEROIII-FZOAFFARSA-N
• XLogP: 3.78
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (CID 130301709) is [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.

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

The canonical SMILES for [(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@](C)(F)C[C@@H]2OC(=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]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?

The InChIKey is CQMVHSBWEROIII-FZOAFFARSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-14(34)17-10-31(23-15(17)6-4-8-29-23)11-20(35)32-13-25(2,28)9-21(32)37-24(36)30-19(12-33)16-5-3-7-18(26)22(16)27/h3-8,10,19,21,33H,9,11-13H2,1-2H3,(H,30,36)/t19-,21+,25-/m1/s1.

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

[(2S,4R)-1-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 534.95 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-fluoro-4-methylpyrrolidin-2-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 130301709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).