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

C40H36Cl3FN6O2 — CID 172520382

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520382) has the molecular formula C40H36Cl3FN6O2 and a molecular weight of 758.12 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520382
• Molecular Formula: C40H36Cl3FN6O2
• Molecular Weight: 758.12 g/mol
• Exact Mass: 756.19
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1c(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)ccnc1Cl
• InChI: InChI=1S/C40H36Cl3FN6O2/c1-19-32(10-12-46-39(19)43)52-24-15-30(49(18-24)40(51)21-8-9-21)31-16-26-20(2)48-36-27(38(26)50(31)37-23-14-29(37)47-17-23)13-22(5-4-11-45)33(35(36)44)25-6-3-7-28(41)34(25)42/h3,6-7,10,12-13,16,21,23-24,29-30,37,47H,4-5,8-9,14-15,17-18H2,1-2H3
• InChIKey: ISEJTSJXTLMWBF-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.12
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520382) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1c(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)ccnc1Cl.

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

The InChIKey is ISEJTSJXTLMWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl3FN6O2/c1-19-32(10-12-46-39(19)43)52-24-15-30(49(18-24)40(51)21-8-9-21)31-16-26-20(2)48-36-27(38(26)50(31)37-23-14-29(37)47-17-23)13-22(5-4-11-45)33(35(36)44)25-6-3-7-28(41)34(25)42/h3,6-7,10,12-13,16,21,23-24,29-30,37,47H,4-5,8-9,14-15,17-18H2,1-2H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 758.12 g/mol, XLogP of 9.09, 8 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-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).