N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide

C33H33Cl2F2N5O2 — CID 174064365

IUPACN-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C33H33Cl2F2N5O2/c1-16-14-39-15-25(16)42-24(17(2)40-32(44)33(37)9-10-33)13-22-29(18(3)43)41-30-21(31(22)42)12-19(6-5-11-38)26(28(30)36)20-7-4-8-23(34)27(20)35/h4,7-8,12-13,16-18,25,39,43H,5-6,9-10,14-15H2,1-3H3,(H,40,44)/t16-,17-,18?,25-/m1/s1
InChIKeyXWLOQTPVMSZIAY-AGXDKSAJSA-N
MW640.56 g/mol
LogP7.27
Rot. Bonds8

About N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 174064365) has the molecular formula C33H33Cl2F2N5O2 and a molecular weight of 640.56 g/mol. Its IUPAC name is N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID174064365
Molecular FormulaC33H33Cl2F2N5O2
Molecular Weight640.56 g/mol
Exact Mass639.20
IUPAC NameN-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C
InChIInChI=1S/C33H33Cl2F2N5O2/c1-16-14-39-15-25(16)42-24(17(2)40-32(44)33(37)9-10-33)13-22-29(18(3)43)41-30-21(31(22)42)12-19(6-5-11-38)26(28(30)36)20-7-4-8-23(34)27(20)35/h4,7-8,12-13,16-18,25,39,43H,5-6,9-10,14-15H2,1-3H3,(H,40,44)/t16-,17-,18?,25-/m1/s1
InChIKeyXWLOQTPVMSZIAY-AGXDKSAJSA-N
XLogP7.27
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.56
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
CID 174064350
3-[7-(2,3-dichlorophenyl)-6-fluoro-2-[(3R)-2-(1-fluorocyclopropanecarbonyl)-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 174064363
3-[7-(2-chloro-3-fluorophenyl)-2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-6-fluoro-4-methyl-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 174064274
methyl (2R)-2-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-[6-(methylcarbamoyl)-3-pyridinyl]-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]pyrrolidine-1-carboxylate
CID 174064270
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-2-[(2R,4S)-1-(cyclopropanecarbonyl)-4-(1,3-thiazol-2-yloxy)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-[(1R)-1-hydroxyethyl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520425
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520871
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(2,3-dichlorophenyl)-2-[(2R)-1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]-6-fluoro-4-(trideuteriomethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 168734463
CID 174064316
CID 174064316
3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-(5-methyltetrazol-1-yl)pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 172520957
tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 171404695
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
tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 172520589

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide (CID 174064365) is N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide is CC(O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)C1(F)CC1)n2[C@@H]1CNC[C@H]1C.
What is the InChIKey of N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is XWLOQTPVMSZIAY-AGXDKSAJSA-N. The full InChI is InChI=1S/C33H33Cl2F2N5O2/c1-16-14-39-15-25(16)42-24(17(2)40-32(44)33(37)9-10-33)13-22-29(18(3)43)41-30-21(31(22)42)12-19(6-5-11-38)26(28(30)36)20-7-4-8-23(34)27(20)35/h4,7-8,12-13,16-18,25,39,43H,5-6,9-10,14-15H2,1-3H3,(H,40,44)/t16-,17-,18?,25-/m1/s1.
What are the key properties of N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 640.56 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)-1-[(3S,4R)-4-methylpyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 174064365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).