3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C41H42F2N6O2 — CID 156892298

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CCC(=O)N1CCC1)n2C1C2CNC1C2
InChIInChI=1S/C41H42F2N6O2/c1-47-15-4-8-29(47)23-51-41-33-21-28(12-13-35(50)48-16-5-17-48)49(39-26-19-34(39)45-22-26)40(33)32-18-25(7-3-14-44)36(37(43)38(32)46-41)30-9-2-6-24-10-11-27(42)20-31(24)30/h2,6,9-11,18,20-21,26,29,34,39,45H,3-5,7-8,12-13,15-17,19,22-23H2,1H3/t26?,29-,34?,39?/m0/s1
InChIKeyFHSWMAGEFWTBMM-YHWWWSBXSA-N
MW688.82 g/mol
LogP6.91
Rot. Bonds10

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892298) has the molecular formula C41H42F2N6O2 and a molecular weight of 688.82 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID156892298
Molecular FormulaC41H42F2N6O2
Molecular Weight688.82 g/mol
Exact Mass688.33
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CCC(=O)N1CCC1)n2C1C2CNC1C2
InChIInChI=1S/C41H42F2N6O2/c1-47-15-4-8-29(47)23-51-41-33-21-28(12-13-35(50)48-16-5-17-48)49(39-26-19-34(39)45-22-26)40(33)32-18-25(7-3-14-44)36(37(43)38(32)46-41)30-9-2-6-24-10-11-27(42)20-31(24)30/h2,6,9-11,18,20-21,26,29,34,39,45H,3-5,7-8,12-13,15-17,19,22-23H2,1H3/t26?,29-,34?,39?/m0/s1
InChIKeyFHSWMAGEFWTBMM-YHWWWSBXSA-N
XLogP6.91
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892298) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CCC(=O)N1CCC1)n2C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is FHSWMAGEFWTBMM-YHWWWSBXSA-N. The full InChI is InChI=1S/C41H42F2N6O2/c1-47-15-4-8-29(47)23-51-41-33-21-28(12-13-35(50)48-16-5-17-48)49(39-26-19-34(39)45-22-26)40(33)32-18-25(7-3-14-44)36(37(43)38(32)46-41)30-9-2-6-24-10-11-27(42)20-31(24)30/h2,6,9-11,18,20-21,26,29,34,39,45H,3-5,7-8,12-13,15-17,19,22-23H2,1H3/t26?,29-,34?,39?/m0/s1.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 688.82 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[3-(azetidin-1-yl)-3-oxopropyl]-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).