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

C39H38FN7O2 — CID 166791291

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1)n2C1C2CNC1C2
InChIInChI=1S/C39H38FN7O2/c1-45-12-6-9-26(45)21-49-39-31-17-33(25-19-43-46(2)20-25)47(37-24-15-32(37)42-18-24)38(31)30-14-23(8-5-11-41)34(35(40)36(30)44-39)29-16-27(48)13-22-7-3-4-10-28(22)29/h3-4,7,10,13-14,16-17,19-20,24,26,32,37,42,48H,5-6,8-9,12,15,18,21H2,1-2H3
InChIKeyLWJHXACWEZNSAY-UHFFFAOYSA-N
MW655.78 g/mol
LogP6.72
Rot. Bonds8

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 166791291) 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)-2-(1-methylpyrazol-4-yl)-4-[(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)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID166791291
Molecular FormulaC39H38FN7O2
Molecular Weight655.78 g/mol
Exact Mass655.31
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1)n2C1C2CNC1C2
InChIInChI=1S/C39H38FN7O2/c1-45-12-6-9-26(45)21-49-39-31-17-33(25-19-43-46(2)20-25)47(37-24-15-32(37)42-18-24)38(31)30-14-23(8-5-11-41)34(35(40)36(30)44-39)29-16-27(48)13-22-7-3-4-10-28(22)29/h3-4,7,10,13-14,16-17,19-20,24,26,32,37,42,48H,5-6,8-9,12,15,18,21H2,1-2H3
InChIKeyLWJHXACWEZNSAY-UHFFFAOYSA-N
XLogP6.72
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 166791291) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CN1CCCC1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1)n2C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is LWJHXACWEZNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN7O2/c1-45-12-6-9-26(45)21-49-39-31-17-33(25-19-43-46(2)20-25)47(37-24-15-32(37)42-18-24)38(31)30-14-23(8-5-11-41)34(35(40)36(30)44-39)29-16-27(48)13-22-7-3-4-10-28(22)29/h3-4,7,10,13-14,16-17,19-20,24,26,32,37,42,48H,5-6,8-9,12,15,18,21H2,1-2H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(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)-2-(1-methylpyrazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 166791291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).