3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C38H34Cl2F3N7O2 — CID 172520545

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520545) has the molecular formula C38H34Cl2F3N7O2 and a molecular weight of 748.64 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520545
• Molecular Formula: C38H34Cl2F3N7O2
• Molecular Weight: 748.64 g/mol
• Exact Mass: 747.21
• IUPAC Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-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([C@H]1C[C@H](Oc3cnn(C(F)F)c3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C38H34Cl2F3N7O2/c1-18-25-13-30(29-12-22(16-48(29)37(51)19-7-8-19)52-23-15-46-49(17-23)38(42)43)50(35-21-11-28(35)45-14-21)36(25)26-10-20(4-3-9-44)31(33(41)34(26)47-18)24-5-2-6-27(39)32(24)40/h2,5-6,10,13,15,17,19,21-22,28-29,35,38,45H,3-4,7-8,11-12,14,16H2,1H3/t21-,22+,28-,29-,35+/m1/s1
• InChIKey: JGSWHNLUXXQHMT-IJDMMFEWSA-N
• XLogP: 8.32
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.64
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520545) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-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([C@H]1C[C@H](Oc3cnn(C(F)F)c3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2.

What is the InChIKey of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is JGSWHNLUXXQHMT-IJDMMFEWSA-N. The full InChI is InChI=1S/C38H34Cl2F3N7O2/c1-18-25-13-30(29-12-22(16-48(29)37(51)19-7-8-19)52-23-15-46-49(17-23)38(42)43)50(35-21-11-28(35)45-14-21)36(25)26-10-20(4-3-9-44)31(33(41)34(26)47-18)24-5-2-6-27(39)32(24)40/h2,5-6,10,13,15,17,19,21-22,28-29,35,38,45H,3-4,7-8,11-12,14,16H2,1H3/t21-,22+,28-,29-,35+/m1/s1.

What are the key properties of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 748.64 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).