3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C39H36Cl2F3N7O2 — CID 172520444

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3cnn(C(F)F)c3)C(C)N1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C39H36Cl2F3N7O2/c1-18-25-13-29(30-14-31(19(2)50(30)38(52)20-8-9-20)53-23-16-47-49(17-23)39(43)44)51(36-22-12-28(36)46-15-22)37(25)26-11-21(5-4-10-45)32(34(42)35(26)48-18)24-6-3-7-27(40)33(24)41/h3,6-7,11,13,16-17,19-20,22,28,30-31,36,39,46H,4-5,8-9,12,14-15H2,1-2H3
InChIKeyQCWYFWLKCILBPD-UHFFFAOYSA-N
MW762.66 g/mol
LogP8.71
Rot. Bonds9

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520444) has the molecular formula C39H36Cl2F3N7O2 and a molecular weight of 762.66 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520444
Molecular FormulaC39H36Cl2F3N7O2
Molecular Weight762.66 g/mol
Exact Mass761.23
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3cnn(C(F)F)c3)C(C)N1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C39H36Cl2F3N7O2/c1-18-25-13-29(30-14-31(19(2)50(30)38(52)20-8-9-20)53-23-16-47-49(17-23)39(43)44)51(36-22-12-28(36)46-15-22)37(25)26-11-21(5-4-10-45)32(34(42)35(26)48-18)24-6-3-7-27(40)33(24)41/h3,6-7,11,13,16-17,19-20,22,28,30-31,36,39,46H,4-5,8-9,12,14-15H2,1-2H3
InChIKeyQCWYFWLKCILBPD-UHFFFAOYSA-N
XLogP8.71
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.66
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-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-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520444) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-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-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3cnn(C(F)F)c3)C(C)N1C(=O)C1CC1)n2C1C2CNC1C2.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is QCWYFWLKCILBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2F3N7O2/c1-18-25-13-29(30-14-31(19(2)50(30)38(52)20-8-9-20)53-23-16-47-49(17-23)39(43)44)51(36-22-12-28(36)46-15-22)37(25)26-11-21(5-4-10-45)32(34(42)35(26)48-18)24-6-3-7-27(40)33(24)41/h3,6-7,11,13,16-17,19-20,22,28,30-31,36,39,46H,4-5,8-9,12,14-15H2,1-2H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 762.66 g/mol, XLogP of 8.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[1-(difluoromethyl)pyrazol-4-yl]oxy-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).