[(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate

C25H24ClFN4O5 — CID 130301778

About [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate

[(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 130301778) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
• PubChem CID: 130301778
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H](OC(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncccc12
• InChI: InChI=1S/C25H24ClFN4O5/c1-13(33)17-10-30(24-15(17)5-3-7-28-24)11-21(34)31-20-8-14(20)9-22(31)36-25(35)29-19(12-32)16-4-2-6-18(26)23(16)27/h2-7,10,14,19-20,22,32H,8-9,11-12H2,1H3,(H,29,35)/t14-,19-,20-,22+/m1/s1
• InChIKey: JKZRHWFPXRXKNN-GCPGGVOISA-N
• XLogP: 3.44
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?

The IUPAC name of [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate (CID 130301778) is [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate.

What is the SMILES notation for [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?

The canonical SMILES for [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is CC(=O)c1cn(CC(=O)N2[C@@H](OC(=O)N[C@H](CO)c3cccc(Cl)c3F)C[C@H]3C[C@H]32)c2ncccc12.

What is the InChIKey of [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?

The InChIKey is JKZRHWFPXRXKNN-GCPGGVOISA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-13(33)17-10-30(24-15(17)5-3-7-28-24)11-21(34)31-20-8-14(20)9-22(31)36-25(35)29-19(12-32)16-4-2-6-18(26)23(16)27/h2-7,10,14,19-20,22,32H,8-9,11-12H2,1H3,(H,29,35)/t14-,19-,20-,22+/m1/s1.

What are the key properties of [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate?

[(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 514.94 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 130301778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).