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

C39H38FN7O2 — CID 156892112

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 156892112) has the molecular formula C39H38FN7O2 and a molecular weight of 655.78 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 156892112
• Molecular Formula: C39H38FN7O2
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.31
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1cnn(C)c1)cn2C1C2CNC1C2
• InChI: InChI=1S/C39H38FN7O2/c1-45-12-6-9-26(45)21-49-39-34-31(25-18-43-46(2)19-25)20-47(37-24-15-32(37)42-17-24)38(34)30-14-23(8-5-11-41)33(35(40)36(30)44-39)29-16-27(48)13-22-7-3-4-10-28(22)29/h3-4,7,10,13-14,16,18-20,24,26,32,37,42,48H,5-6,8-9,12,15,17,21H2,1-2H3/t24?,26-,32?,37?/m0/s1
• InChIKey: CFNNTRGYDUOQPZ-JVXMYCHKSA-N
• XLogP: 6.72
• TPSA: 104.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 156892112) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(-c1cnn(C)c1)cn2C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is CFNNTRGYDUOQPZ-JVXMYCHKSA-N. The full InChI is InChI=1S/C39H38FN7O2/c1-45-12-6-9-26(45)21-49-39-34-31(25-18-43-46(2)19-25)20-47(37-24-15-32(37)42-17-24)38(34)30-14-23(8-5-11-41)33(35(40)36(30)44-39)29-16-27(48)13-22-7-3-4-10-28(22)29/h3-4,7,10,13-14,16,18-20,24,26,32,37,42,48H,5-6,8-9,12,15,17,21H2,1-2H3/t24?,26-,32?,37?/m0/s1.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 655.78 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-3-(1-methylpyrazol-4-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 156892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).