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

C38H41Cl2FN6O2 — CID 168894413

IUPAC3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCC(=O)N1CCC[C@@H]1c1cc2c(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
InChIInChI=1S/C38H41Cl2FN6O2/c1-20(29-11-6-14-45(29)3)49-38-26-18-31(30-12-7-15-46(30)21(2)48)47(36-23-17-28(36)43-19-23)37(26)25-16-22(8-5-13-42)32(34(41)35(25)44-38)24-9-4-10-27(39)33(24)40/h4,9-10,16,18,20,23,28-30,36,43H,5-8,11-12,14-15,17,19H2,1-3H3/t20-,23+,28+,29-,30+,36-/m0/s1
InChIKeyGWCRWVLPKXEKMO-LQJWINAJSA-N
MW703.69 g/mol
LogP7.84
Rot. Bonds8

About 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-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]-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 168894413) has the molecular formula C38H41Cl2FN6O2 and a molecular weight of 703.69 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]-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 Name3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID168894413
Molecular FormulaC38H41Cl2FN6O2
Molecular Weight703.69 g/mol
Exact Mass702.27
IUPAC Name3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCC(=O)N1CCC[C@@H]1c1cc2c(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
InChIInChI=1S/C38H41Cl2FN6O2/c1-20(29-11-6-14-45(29)3)49-38-26-18-31(30-12-7-15-46(30)21(2)48)47(36-23-17-28(36)43-19-23)37(26)25-16-22(8-5-13-42)32(34(41)35(25)44-38)24-9-4-10-27(39)33(24)40/h4,9-10,16,18,20,23,28-30,36,43H,5-8,11-12,14-15,17,19H2,1-3H3/t20-,23+,28+,29-,30+,36-/m0/s1
InChIKeyGWCRWVLPKXEKMO-LQJWINAJSA-N
XLogP7.84
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.69
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-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]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 168894413) is 3-[2-[(2R)-1-acetylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-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]-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]-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]1c1cc2c(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]-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 GWCRWVLPKXEKMO-LQJWINAJSA-N. The full InChI is InChI=1S/C38H41Cl2FN6O2/c1-20(29-11-6-14-45(29)3)49-38-26-18-31(30-12-7-15-46(30)21(2)48)47(36-23-17-28(36)43-19-23)37(26)25-16-22(8-5-13-42)32(34(41)35(25)44-38)24-9-4-10-27(39)33(24)40/h4,9-10,16,18,20,23,28-30,36,43H,5-8,11-12,14-15,17,19H2,1-3H3/t20-,23+,28+,29-,30+,36-/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]-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]-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 703.69 g/mol, XLogP of 7.84, 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]-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 168894413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).