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

C41H38Cl2FN5O2 — CID 172520700

IUPAC3-[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
SMILESCc1ccc(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)cc1
InChIInChI=1S/C41H38Cl2FN5O2/c1-21-8-12-26(13-9-21)51-27-17-33(48(20-27)41(50)23-10-11-23)34-18-29-22(2)47-38-30(40(29)49(34)39-25-16-32(39)46-19-25)15-24(5-4-14-45)35(37(38)44)28-6-3-7-31(42)36(28)43/h3,6-9,12-13,15,18,23,25,27,32-33,39,46H,4-5,10-11,16-17,19-20H2,1-2H3
InChIKeyGGKNEPUQSSFFLR-UHFFFAOYSA-N
MW722.69 g/mol
LogP9.04
Rot. Bonds8

About 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

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 (PubChem CID 172520700) has the molecular formula C41H38Cl2FN5O2 and a molecular weight of 722.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID172520700
Molecular FormulaC41H38Cl2FN5O2
Molecular Weight722.69 g/mol
Exact Mass721.24
IUPAC Name3-[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
SMILESCc1ccc(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)cc1
InChIInChI=1S/C41H38Cl2FN5O2/c1-21-8-12-26(13-9-21)51-27-17-33(48(20-27)41(50)23-10-11-23)34-18-29-22(2)47-38-30(40(29)49(34)39-25-16-32(39)46-19-25)15-24(5-4-14-45)35(37(38)44)28-6-3-7-31(42)36(28)43/h3,6-9,12-13,15,18,23,25,27,32-33,39,46H,4-5,10-11,16-17,19-20H2,1-2H3
InChIKeyGGKNEPUQSSFFLR-UHFFFAOYSA-N
XLogP9.04
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.69
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-(4-methylphenoxy)pyrrolidin-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-(4-methylphenoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520700) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is GGKNEPUQSSFFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2FN5O2/c1-21-8-12-26(13-9-21)51-27-17-33(48(20-27)41(50)23-10-11-23)34-18-29-22(2)47-38-30(40(29)49(34)39-25-16-32(39)46-19-25)15-24(5-4-14-45)35(37(38)44)28-6-3-7-31(42)36(28)43/h3,6-9,12-13,15,18,23,25,27,32-33,39,46H,4-5,10-11,16-17,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 722.69 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylphenoxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).