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

C39H40Cl2FN5O2 — CID 172520988

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-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)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520988) has the molecular formula C39H40Cl2FN5O2 and a molecular weight of 700.69 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520988
• Molecular Formula: C39H40Cl2FN5O2
• Molecular Weight: 700.69 g/mol
• Exact Mass: 699.25
• IUPAC Name: 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)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([C@H]1C[C@H](OC3CCCC3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
• InChI: InChI=1S/C39H40Cl2FN5O2/c1-20-27-17-32(31-16-25(49-24-7-2-3-8-24)19-46(31)39(48)21-11-12-21)47(37-23-15-30(37)44-18-23)38(27)28-14-22(6-5-13-43)33(35(42)36(28)45-20)26-9-4-10-29(40)34(26)41/h4,9-10,14,17,21,23-25,30-31,37,44H,2-3,5-8,11-12,15-16,18-19H2,1H3/t23-,25+,30-,31-,37+/m1/s1
• InChIKey: PSWXDZFRNQSYPO-QOZPCTKYSA-N
• XLogP: 8.61
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.69
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-cyclopentyloxy-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520988) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)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([C@H]1C[C@H](OC3CCCC3)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)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is PSWXDZFRNQSYPO-QOZPCTKYSA-N. The full InChI is InChI=1S/C39H40Cl2FN5O2/c1-20-27-17-32(31-16-25(49-24-7-2-3-8-24)19-46(31)39(48)21-11-12-21)47(37-23-15-30(37)44-18-23)38(27)28-14-22(6-5-13-43)33(35(42)36(28)45-20)26-9-4-10-29(40)34(26)41/h4,9-10,14,17,21,23-25,30-31,37,44H,2-3,5-8,11-12,15-16,18-19H2,1H3/t23-,25+,30-,31-,37+/m1/s1.

What are the key properties of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-4-cyclopentyloxy-1-(cyclopropanecarbonyl)pyrrolidin-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)-4-cyclopentyloxy-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 700.69 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)-4-cyclopentyloxy-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 172520988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).