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

C38H35Cl2FN6O2S — CID 172520880

IUPAC3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILES[2H]C([2H])(O[C@H]1C[C@H](c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)N(C(=O)C2CC2)C1)c1nccs1
InChIInChI=1S/C38H35Cl2FN6O2S/c1-19-25-15-30(29-14-23(49-18-31-43-10-11-50-31)17-46(29)38(48)20-7-8-20)47(36-22-13-28(36)44-16-22)37(25)26-12-21(4-3-9-42)32(34(41)35(26)45-19)24-5-2-6-27(39)33(24)40/h2,5-6,10-12,15,20,22-23,28-29,36,44H,3-4,7-8,13-14,16-18H2,1H3/t22-,23+,28-,29-,36+/m1/s1/i18D2
InChIKeyWQTUKHJLQMUXBI-XUCMMXCNSA-N
MW731.72 g/mol
LogP8.33
Rot. Bonds9

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]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)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520880) has the molecular formula C38H35Cl2FN6O2S and a molecular weight of 731.72 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-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[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-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520880
Molecular FormulaC38H35Cl2FN6O2S
Molecular Weight731.72 g/mol
Exact Mass730.20
IUPAC Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILES[2H]C([2H])(O[C@H]1C[C@H](c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)N(C(=O)C2CC2)C1)c1nccs1
InChIInChI=1S/C38H35Cl2FN6O2S/c1-19-25-15-30(29-14-23(49-18-31-43-10-11-50-31)17-46(29)38(48)20-7-8-20)47(36-22-13-28(36)44-16-22)37(25)26-12-21(4-3-9-42)32(34(41)35(26)45-19)24-5-2-6-27(39)33(24)40/h2,5-6,10-12,15,20,22-23,28-29,36,44H,3-4,7-8,13-14,16-18H2,1H3/t22-,23+,28-,29-,36+/m1/s1/i18D2
InChIKeyWQTUKHJLQMUXBI-XUCMMXCNSA-N
XLogP8.33
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.72
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[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-[dideuterio(1,3-thiazol-2-yl)methoxy]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)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520880) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]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)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]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)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is [2H]C([2H])(O[C@H]1C[C@H](c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)N(C(=O)C2CC2)C1)c1nccs1.
What is the InChIKey of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is WQTUKHJLQMUXBI-XUCMMXCNSA-N. The full InChI is InChI=1S/C38H35Cl2FN6O2S/c1-19-25-15-30(29-14-23(49-18-31-43-10-11-50-31)17-46(29)38(48)20-7-8-20)47(36-22-13-28(36)44-16-22)37(25)26-12-21(4-3-9-42)32(34(41)35(26)45-19)24-5-2-6-27(39)33(24)40/h2,5-6,10-12,15,20,22-23,28-29,36,44H,3-4,7-8,13-14,16-18H2,1H3/t22-,23+,28-,29-,36+/m1/s1/i18D2.
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-[dideuterio(1,3-thiazol-2-yl)methoxy]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)-1-(cyclopropanecarbonyl)-4-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 731.72 g/mol, XLogP of 8.33, 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-[dideuterio(1,3-thiazol-2-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).