3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C40H37Cl2FN6O3 — CID 172520495

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520495) has the molecular formula C40H37Cl2FN6O3 and a molecular weight of 739.68 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520495
• Molecular Formula: C40H37Cl2FN6O3
• Molecular Weight: 739.68 g/mol
• Exact Mass: 738.23
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3ccnc(CO)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C40H37Cl2FN6O3/c1-20-28-16-33(32-15-26(18-48(32)40(51)21-7-8-21)52-25-9-11-45-24(14-25)19-50)49(38-23-13-31(38)46-17-23)39(28)29-12-22(4-3-10-44)34(36(43)37(29)47-20)27-5-2-6-30(41)35(27)42/h2,5-6,9,11-12,14,16,21,23,26,31-32,38,46,50H,3-4,7-8,13,15,17-19H2,1H3
• InChIKey: XIYDGILERRTBPC-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.68
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520495) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3ccnc(CO)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is XIYDGILERRTBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2FN6O3/c1-20-28-16-33(32-15-26(18-48(32)40(51)21-7-8-21)52-25-9-11-45-24(14-25)19-50)49(38-23-13-31(38)46-17-23)39(28)29-12-22(4-3-10-44)34(36(43)37(29)47-20)27-5-2-6-30(41)35(27)42/h2,5-6,9,11-12,14,16,21,23,26,31-32,38,46,50H,3-4,7-8,13,15,17-19H2,1H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 739.68 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).