methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate

C38H36Cl2FN7O3 — CID 174064270

IUPACmethyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc([C@H]2CCCN2C(=O)OC)n3[C@@H]2CNC[C@H]2C)cn1
InChIInChI=1S/C38H36Cl2FN7O3/c1-20-17-44-19-30(20)48-29(28-10-6-14-47(28)38(50)51-3)16-25-34(22-11-12-27(45-18-22)37(49)43-2)46-35-24(36(25)48)15-21(7-5-13-42)31(33(35)41)23-8-4-9-26(39)32(23)40/h4,8-9,11-12,15-16,18,20,28,30,44H,5-7,10,14,17,19H2,1-3H3,(H,43,49)/t20-,28-,30-/m1/s1
InChIKeyJWMSUWXQIGPKEM-OCQCLJPXSA-N
MW728.66 g/mol
LogP7.86
Rot. Bonds7

About methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate

methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 174064270) has the molecular formula C38H36Cl2FN7O3 and a molecular weight of 728.66 g/mol. Its IUPAC name is methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate
PubChem CID174064270
Molecular FormulaC38H36Cl2FN7O3
Molecular Weight728.66 g/mol
Exact Mass727.22
IUPAC Namemethyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc([C@H]2CCCN2C(=O)OC)n3[C@@H]2CNC[C@H]2C)cn1
InChIInChI=1S/C38H36Cl2FN7O3/c1-20-17-44-19-30(20)48-29(28-10-6-14-47(28)38(50)51-3)16-25-34(22-11-12-27(45-18-22)37(49)43-2)46-35-24(36(25)48)15-21(7-5-13-42)31(33(35)41)23-8-4-9-26(39)32(23)40/h4,8-9,11-12,15-16,18,20,28,30,44H,5-7,10,14,17,19H2,1-3H3,(H,43,49)/t20-,28-,30-/m1/s1
InChIKeyJWMSUWXQIGPKEM-OCQCLJPXSA-N
XLogP7.86
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.66
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 174064274
(1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoro-2-[1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 174048439
methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate
CID 172520819
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
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 168734463
N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
CID 174064365
6-[5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-2-yl]-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 172520652
tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 171404695
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methylphenoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520700
(1R,4R,5S)-5-[7-(2-chloro-3-fluorophenyl)-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanyl-2-[(2R)-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-2-yl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 174048583
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
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(4-methoxypyrimidin-2-yl)oxypyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520566

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate (CID 174064270) is methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate is CNC(=O)c1ccc(-c2nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c3c2cc([C@H]2CCCN2C(=O)OC)n3[C@@H]2CNC[C@H]2C)cn1.
What is the InChIKey of methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JWMSUWXQIGPKEM-OCQCLJPXSA-N. The full InChI is InChI=1S/C38H36Cl2FN7O3/c1-20-17-44-19-30(20)48-29(28-10-6-14-47(28)38(50)51-3)16-25-34(22-11-12-27(45-18-22)37(49)43-2)46-35-24(36(25)48)15-21(7-5-13-42)31(33(35)41)23-8-4-9-26(39)32(23)40/h4,8-9,11-12,15-16,18,20,28,30,44H,5-7,10,14,17,19H2,1-3H3,(H,43,49)/t20-,28-,30-/m1/s1.
What are the key properties of methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate?
methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 728.66 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174064270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).