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

C38H37Cl2FN8O2 — CID 172520708

IUPAC3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1CO
InChIInChI=1S/C38H37Cl2FN8O2/c1-18-25-14-30(29-13-23(16-47(29)38(51)20-8-9-20)49-31(17-50)19(2)45-46-49)48(36-22-12-28(36)43-15-22)37(25)26-11-21(5-4-10-42)32(34(41)35(26)44-18)24-6-3-7-27(39)33(24)40/h3,6-7,11,14,20,22-23,28-29,36,43,50H,4-5,8-9,12-13,15-17H2,1-2H3/t22-,23+,28-,29-,36+/m1/s1
InChIKeyXFRYXZKUQCLQAJ-OFWXTNJBSA-N
MW727.67 g/mol
LogP6.92
Rot. Bonds8

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520708) has the molecular formula C38H37Cl2FN8O2 and a molecular weight of 727.67 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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520708
Molecular FormulaC38H37Cl2FN8O2
Molecular Weight727.67 g/mol
Exact Mass726.24
IUPAC Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1CO
InChIInChI=1S/C38H37Cl2FN8O2/c1-18-25-14-30(29-13-23(16-47(29)38(51)20-8-9-20)49-31(17-50)19(2)45-46-49)48(36-22-12-28(36)43-15-22)37(25)26-11-21(5-4-10-42)32(34(41)35(26)44-18)24-6-3-7-27(39)33(24)40/h3,6-7,11,14,20,22-23,28-29,36,43,50H,4-5,8-9,12-13,15-17H2,1-2H3/t22-,23+,28-,29-,36+/m1/s1
InChIKeyXFRYXZKUQCLQAJ-OFWXTNJBSA-N
XLogP6.92
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.67
LogP ≤ 56.92
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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520708) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1CO.
What is the InChIKey of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is XFRYXZKUQCLQAJ-OFWXTNJBSA-N. The full InChI is InChI=1S/C38H37Cl2FN8O2/c1-18-25-14-30(29-13-23(16-47(29)38(51)20-8-9-20)49-31(17-50)19(2)45-46-49)48(36-22-12-28(36)43-15-22)37(25)26-11-21(5-4-10-42)32(34(41)35(26)44-18)24-6-3-7-27(39)33(24)40/h3,6-7,11,14,20,22-23,28-29,36,43,50H,4-5,8-9,12-13,15-17H2,1-2H3/t22-,23+,28-,29-,36+/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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 727.67 g/mol, XLogP of 6.92, 8 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-[5-(hydroxymethyl)-4-methyltriazol-1-yl]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).