3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C44H41Cl2FN8O — CID 172520972

IUPAC3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCCc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1-c1ccccc1
InChIInChI=1S/C44H41Cl2FN8O/c1-3-33-42(24-9-5-4-6-10-24)55(52-51-33)28-19-35(53(22-28)44(56)25-14-15-25)36-20-30-23(2)50-40-31(43(30)54(36)41-27-18-34(41)49-21-27)17-26(11-8-16-48)37(39(40)47)29-12-7-13-32(45)38(29)46/h4-7,9-10,12-13,17,20,25,27-28,34-35,41,49H,3,8,11,14-15,18-19,21-22H2,1-2H3/t27-,28+,34-,35-,41+/m1/s1
InChIKeyXLOQTZPYPBHTFH-UYYXCLLWSA-N
MW787.77 g/mol
LogP9.35
Rot. Bonds9

About 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520972) has the molecular formula C44H41Cl2FN8O and a molecular weight of 787.77 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520972
Molecular FormulaC44H41Cl2FN8O
Molecular Weight787.77 g/mol
Exact Mass786.28
IUPAC Name3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCCc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1-c1ccccc1
InChIInChI=1S/C44H41Cl2FN8O/c1-3-33-42(24-9-5-4-6-10-24)55(52-51-33)28-19-35(53(22-28)44(56)25-14-15-25)36-20-30-23(2)50-40-31(43(30)54(36)41-27-18-34(41)49-21-27)17-26(11-8-16-48)37(39(40)47)29-12-7-13-32(45)38(29)46/h4-7,9-10,12-13,17,20,25,27-28,34-35,41,49H,3,8,11,14-15,18-19,21-22H2,1-2H3/t27-,28+,34-,35-,41+/m1/s1
InChIKeyXLOQTZPYPBHTFH-UYYXCLLWSA-N
XLogP9.35
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.77
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The IUPAC name of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520972) is 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)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-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The canonical SMILES for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is CCc1nnn([C@H]2C[C@H](c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3[C@H]3[C@H]4CN[C@@H]3C4)N(C(=O)C3CC3)C2)c1-c1ccccc1.
What is the InChIKey of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is XLOQTZPYPBHTFH-UYYXCLLWSA-N. The full InChI is InChI=1S/C44H41Cl2FN8O/c1-3-33-42(24-9-5-4-6-10-24)55(52-51-33)28-19-35(53(22-28)44(56)25-14-15-25)36-20-30-23(2)50-40-31(43(30)54(36)41-27-18-34(41)49-21-27)17-26(11-8-16-48)37(39(40)47)29-12-7-13-32(45)38(29)46/h4-7,9-10,12-13,17,20,25,27-28,34-35,41,49H,3,8,11,14-15,18-19,21-22H2,1-2H3/t27-,28+,34-,35-,41+/m1/s1.
What are the key properties of 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 787.77 g/mol, XLogP of 9.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(4-ethyl-5-phenyltriazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).