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

C40H34Cl2FN7O2 — CID 172520652

IUPAC6-[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
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3ccc(C#N)cn3)CN1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C40H34Cl2FN7O2/c1-20-27-15-32(31-14-25(19-49(31)40(51)22-8-9-22)52-33-10-7-21(16-45)17-47-33)50(38-24-13-30(38)46-18-24)39(27)28-12-23(4-3-11-44)34(36(43)37(28)48-20)26-5-2-6-29(41)35(26)42/h2,5-7,10,12,15,17,22,24-25,30-31,38,46H,3-4,8-9,13-14,18-19H2,1H3
InChIKeyAGTUJFFJBQOLMX-UHFFFAOYSA-N
MW734.66 g/mol
LogP8.00
Rot. Bonds8

About 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

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 (PubChem CID 172520652) has the molecular formula C40H34Cl2FN7O2 and a molecular weight of 734.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID172520652
Molecular FormulaC40H34Cl2FN7O2
Molecular Weight734.66 g/mol
Exact Mass733.21
IUPAC Name6-[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
SMILESCc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3ccc(C#N)cn3)CN1C(=O)C1CC1)n2C1C2CNC1C2
InChIInChI=1S/C40H34Cl2FN7O2/c1-20-27-15-32(31-14-25(19-49(31)40(51)22-8-9-22)52-33-10-7-21(16-45)17-47-33)50(38-24-13-30(38)46-18-24)39(27)28-12-23(4-3-11-44)34(36(43)37(28)48-20)26-5-2-6-29(41)35(26)42/h2,5-7,10,12,15,17,22,24-25,30-31,38,46H,3-4,8-9,13-14,18-19H2,1H3
InChIKeyAGTUJFFJBQOLMX-UHFFFAOYSA-N
XLogP8.00
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.66
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3ccc(C#N)cn3)CN1C(=O)C1CC1)n2C1C2CNC1C2.
What is the InChIKey of 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?
The InChIKey is AGTUJFFJBQOLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34Cl2FN7O2/c1-20-27-15-32(31-14-25(19-49(31)40(51)22-8-9-22)52-33-10-7-21(16-45)17-47-33)50(38-24-13-30(38)46-18-24)39(27)28-12-23(4-3-11-44)34(36(43)37(28)48-20)26-5-2-6-29(41)35(26)42/h2,5-7,10,12,15,17,22,24-25,30-31,38,46H,3-4,8-9,13-14,18-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 734.66 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172520652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).