3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C36H35Cl2F2N5O — CID 174064363

IUPAC3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CC3C(C)C3N1C(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C36H35Cl2F2N5O/c1-17-15-42-16-28(17)44-26(27-13-22-18(2)33(22)45(27)35(46)36(40)9-10-36)14-23-19(3)43-32-24(34(23)44)12-20(6-5-11-41)29(31(32)39)21-7-4-8-25(37)30(21)38/h4,7-8,12,14,17-18,22,27-28,33,42H,5-6,9-10,13,15-16H2,1-3H3/t17-,18?,22?,27-,28-,33?/m1/s1
InChIKeyXXZQVSJNHWMCAY-MOWDTZCZSA-N
MW662.61 g/mol
LogP8.26
Rot. Bonds6

About 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 174064363) has the molecular formula C36H35Cl2F2N5O and a molecular weight of 662.61 g/mol. Its IUPAC name is 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID174064363
Molecular FormulaC36H35Cl2F2N5O
Molecular Weight662.61 g/mol
Exact Mass661.22
IUPAC Name3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CC3C(C)C3N1C(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C36H35Cl2F2N5O/c1-17-15-42-16-28(17)44-26(27-13-22-18(2)33(22)45(27)35(46)36(40)9-10-36)14-23-19(3)43-32-24(34(23)44)12-20(6-5-11-41)29(31(32)39)21-7-4-8-25(37)30(21)38/h4,7-8,12,14,17-18,22,27-28,33,42H,5-6,9-10,13,15-16H2,1-3H3/t17-,18?,22?,27-,28-,33?/m1/s1
InChIKeyXXZQVSJNHWMCAY-MOWDTZCZSA-N
XLogP8.26
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 174064363) is 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@H]1CC3C(C)C3N1C(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C.
What is the InChIKey of 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is XXZQVSJNHWMCAY-MOWDTZCZSA-N. The full InChI is InChI=1S/C36H35Cl2F2N5O/c1-17-15-42-16-28(17)44-26(27-13-22-18(2)33(22)45(27)35(46)36(40)9-10-36)14-23-19(3)43-32-24(34(23)44)12-20(6-5-11-41)29(31(32)39)21-7-4-8-25(37)30(21)38/h4,7-8,12,14,17-18,22,27-28,33,42H,5-6,9-10,13,15-16H2,1-3H3/t17-,18?,22?,27-,28-,33?/m1/s1.
What are the key properties of 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 662.61 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 174064363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).