3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C41H43Cl2F3N6O3 — CID 171404660

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCC(Oc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OC(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2)C1CCCN1C
InChIInChI=1S/C41H43Cl2F3N6O3/c1-20(30-9-5-13-50(30)2)54-39-27-17-32(31-16-24(55-41(45)46)19-51(31)40(53)21-10-11-21)52(37-23-15-29(37)48-18-23)38(27)26-14-22(6-4-12-47)33(35(44)36(26)49-39)25-7-3-8-28(42)34(25)43/h3,7-8,14,17,20-21,23-24,29-31,37,41,48H,4-6,9-11,13,15-16,18-19H2,1-2H3
InChIKeyPANZLQGKVXMDOL-UHFFFAOYSA-N
MW795.73 g/mol
LogP8.44
Rot. Bonds11

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 171404660) has the molecular formula C41H43Cl2F3N6O3 and a molecular weight of 795.73 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID171404660
Molecular FormulaC41H43Cl2F3N6O3
Molecular Weight795.73 g/mol
Exact Mass794.27
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCC(Oc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OC(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2)C1CCCN1C
InChIInChI=1S/C41H43Cl2F3N6O3/c1-20(30-9-5-13-50(30)2)54-39-27-17-32(31-16-24(55-41(45)46)19-51(31)40(53)21-10-11-21)52(37-23-15-29(37)48-18-23)38(27)26-14-22(6-4-12-47)33(35(44)36(26)49-39)25-7-3-8-28(42)34(25)43/h3,7-8,14,17,20-21,23-24,29-31,37,41,48H,4-6,9-11,13,15-16,18-19H2,1-2H3
InChIKeyPANZLQGKVXMDOL-UHFFFAOYSA-N
XLogP8.44
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.73
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[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-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 171404660) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[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-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[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-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CC(Oc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(OC(F)F)CN1C(=O)C1CC1)n2C1C2CNC1C2)C1CCCN1C.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is PANZLQGKVXMDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl2F3N6O3/c1-20(30-9-5-13-50(30)2)54-39-27-17-32(31-16-24(55-41(45)46)19-51(31)40(53)21-10-11-21)52(37-23-15-29(37)48-18-23)38(27)26-14-22(6-4-12-47)33(35(44)36(26)49-39)25-7-3-8-28(42)34(25)43/h3,7-8,14,17,20-21,23-24,29-31,37,41,48H,4-6,9-11,13,15-16,18-19H2,1-2H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 795.73 g/mol, XLogP of 8.44, 11 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-(difluoromethoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 171404660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).