3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C35H30Cl2FN7O — CID 177139506

IUPAC3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5ncccn5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C35H30Cl2FN7O/c1-18-24-15-27(33-21-13-22(45(33)34(46)19-8-9-19)17-44(16-21)35-40-11-4-12-41-35)43-31(24)25-14-20(5-3-10-39)28(30(38)32(25)42-18)23-6-2-7-26(36)29(23)37/h2,4,6-7,11-12,14-15,19,21-22,33,43H,3,5,8-9,13,16-17H2,1H3
InChIKeyRGBQITZLFKPHFU-UHFFFAOYSA-N
MW654.58 g/mol
LogP7.57
Rot. Bonds6

About 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 177139506) has the molecular formula C35H30Cl2FN7O and a molecular weight of 654.58 g/mol. Its IUPAC name is 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID177139506
Molecular FormulaC35H30Cl2FN7O
Molecular Weight654.58 g/mol
Exact Mass653.19
IUPAC Name3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5ncccn5)C4)N3C(=O)C3CC3)cc12
InChIInChI=1S/C35H30Cl2FN7O/c1-18-24-15-27(33-21-13-22(45(33)34(46)19-8-9-19)17-44(16-21)35-40-11-4-12-41-35)43-31(24)25-14-20(5-3-10-39)28(30(38)32(25)42-18)23-6-2-7-26(36)29(23)37/h2,4,6-7,11-12,14-15,19,21-22,33,43H,3,5,8-9,13,16-17H2,1H3
InChIKeyRGBQITZLFKPHFU-UHFFFAOYSA-N
XLogP7.57
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.58
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Related Compounds

3-[2-[6-(cyclopropanecarbonyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 177139561
2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 177139581
2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-4-carbonitrile
CID 177139535
2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-(2-fluoro-6-methyl-4-pyridinyl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 177139616
2-azabicyclo[2.1.1]hexane;3-[2-[6-(cyclopropanecarbonyl)-3-[3-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 177139562
CID 177139597
CID 177139597
3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 177139533
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520848
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
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[[2-(trifluoromethyl)pyrazol-3-yl]methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172521019
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[4-[(2-chloro-3-methyl-4-pyridinyl)oxy]-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520382
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 177139506) is 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2[nH]c(C3C4CC(CN(c5ncccn5)C4)N3C(=O)C3CC3)cc12.
What is the InChIKey of 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is RGBQITZLFKPHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2FN7O/c1-18-24-15-27(33-21-13-22(45(33)34(46)19-8-9-19)17-44(16-21)35-40-11-4-12-41-35)43-31(24)25-14-20(5-3-10-39)28(30(38)32(25)42-18)23-6-2-7-26(36)29(23)37/h2,4,6-7,11-12,14-15,19,21-22,33,43H,3,5,8-9,13,16-17H2,1H3.
What are the key properties of 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 654.58 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(cyclopropanecarbonyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 177139506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).