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

C40H39Cl2FN8O2 — CID 172521016

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172521016) has the molecular formula C40H39Cl2FN8O2 and a molecular weight of 753.71 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172521016
• Molecular Formula: C40H39Cl2FN8O2
• Molecular Weight: 753.71 g/mol
• Exact Mass: 752.26
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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(n3cc(C4(C)COC4)nn3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C40H39Cl2FN8O2/c1-20-26-14-31(30-13-24(16-49(30)39(52)21-8-9-21)50-17-32(47-48-50)40(2)18-53-19-40)51(37-23-12-29(37)45-15-23)38(26)27-11-22(5-4-10-44)33(35(43)36(27)46-20)25-6-3-7-28(41)34(25)42/h3,6-7,11,14,17,21,23-24,29-30,37,45H,4-5,8-9,12-13,15-16,18-19H2,1-2H3
• InChIKey: PRLMAAHXZLWIKI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172521016) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]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(n3cc(C4(C)COC4)nn3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

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

The InChIKey is PRLMAAHXZLWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2FN8O2/c1-20-26-14-31(30-13-24(16-49(30)39(52)21-8-9-21)50-17-32(47-48-50)40(2)18-53-19-40)51(37-23-12-29(37)45-15-23)38(26)27-11-22(5-4-10-44)33(35(43)36(27)46-20)25-6-3-7-28(41)34(25)42/h3,6-7,11,14,17,21,23-24,29-30,37,45H,4-5,8-9,12-13,15-16,18-19H2,1-2H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]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-[4-(3-methyloxetan-3-yl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 753.71 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 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)-2-[1-(cyclopropanecarbonyl)-4-[4-(3-methyloxetan-3-yl)triazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172521016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).