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

C38H35Cl2FN6O3S — CID 172520425

IUPAC3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESC[C@@H](O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1C[C@H](Oc3nccs3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C38H35Cl2FN6O3S/c1-18(48)33-25-15-29(28-14-22(50-38-43-10-11-51-38)17-46(28)37(49)19-7-8-19)47(35-21-13-27(35)44-16-21)36(25)24-12-20(4-3-9-42)30(32(41)34(24)45-33)23-5-2-6-26(39)31(23)40/h2,5-6,10-12,15,18-19,21-22,27-28,35,44,48H,3-4,7-8,13-14,16-17H2,1H3/t18-,21-,22+,27-,28-,35+/m1/s1
InChIKeyMKHXQJFROWZFQY-AZYNOOKASA-N
MW745.71 g/mol
LogP7.93
Rot. Bonds9

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520425) has the molecular formula C38H35Cl2FN6O3S and a molecular weight of 745.71 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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520425
Molecular FormulaC38H35Cl2FN6O3S
Molecular Weight745.71 g/mol
Exact Mass744.19
IUPAC Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESC[C@@H](O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1C[C@H](Oc3nccs3)CN1C(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C38H35Cl2FN6O3S/c1-18(48)33-25-15-29(28-14-22(50-38-43-10-11-51-38)17-46(28)37(49)19-7-8-19)47(35-21-13-27(35)44-16-21)36(25)24-12-20(4-3-9-42)30(32(41)34(24)45-33)23-5-2-6-26(39)31(23)40/h2,5-6,10-12,15,18-19,21-22,27-28,35,44,48H,3-4,7-8,13-14,16-17H2,1H3/t18-,21-,22+,27-,28-,35+/m1/s1
InChIKeyMKHXQJFROWZFQY-AZYNOOKASA-N
XLogP7.93
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.71
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520425) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is C[C@@H](O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1C[C@H](Oc3nccs3)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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is MKHXQJFROWZFQY-AZYNOOKASA-N. The full InChI is InChI=1S/C38H35Cl2FN6O3S/c1-18(48)33-25-15-29(28-14-22(50-38-43-10-11-51-38)17-46(28)37(49)19-7-8-19)47(35-21-13-27(35)44-16-21)36(25)24-12-20(4-3-9-42)30(32(41)34(24)45-33)23-5-2-6-26(39)31(23)40/h2,5-6,10-12,15,18-19,21-22,27-28,35,44,48H,3-4,7-8,13-14,16-17H2,1H3/t18-,21-,22+,27-,28-,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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 745.71 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).