3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C38H40Cl3FN6O2 — CID 168894397

About 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 168894397) has the molecular formula C38H40Cl3FN6O2 and a molecular weight of 738.13 g/mol. Its IUPAC name is 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 168894397
• Molecular Formula: C38H40Cl3FN6O2
• Molecular Weight: 738.13 g/mol
• Exact Mass: 736.23
• IUPAC Name: 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: CC(=O)N1CCC[C@@H]1c1c(Cl)c2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C38H40Cl3FN6O2/c1-19(27-11-6-14-46(27)3)50-38-30-32(41)37(28-12-7-15-47(28)20(2)49)48(35-22-17-26(35)44-18-22)36(30)24-16-21(8-5-13-43)29(33(42)34(24)45-38)23-9-4-10-25(39)31(23)40/h4,9-10,16,19,22,26-28,35,44H,5-8,11-12,14-15,17-18H2,1-3H3/t19-,22+,26+,27-,28+,35-/m0/s1
• InChIKey: ASVXIFPUDJRTCX-VXIXMRSRSA-N
• XLogP: 8.49
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.13
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 168894397) is 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CC(=O)N1CCC[C@@H]1c1c(Cl)c2c(O[C@@H](C)[C@@H]3CCCN3C)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2.

What is the InChIKey of 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is ASVXIFPUDJRTCX-VXIXMRSRSA-N. The full InChI is InChI=1S/C38H40Cl3FN6O2/c1-19(27-11-6-14-46(27)3)50-38-30-32(41)37(28-12-7-15-47(28)20(2)49)48(35-22-17-26(35)44-18-22)36(30)24-16-21(8-5-13-43)29(33(42)34(24)45-38)23-9-4-10-25(39)31(23)40/h4,9-10,16,19,22,26-28,35,44H,5-8,11-12,14-15,17-18H2,1-3H3/t19-,22+,26+,27-,28+,35-/m0/s1.

What are the key properties of 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 738.13 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-3-chloro-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 168894397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).