N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide

C29H40Cl2FN5O2 — CID 123756721

IUPACN-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide
SMILESCNc1cc(Cl)ccc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCCNCCN)C1c1cccc(Cl)c1F
InChIInChI=1S/C29H40Cl2FN5O2/c1-28(2,3)16-23-29(17-38,20-10-9-18(30)15-22(20)34-4)24(19-7-5-8-21(31)25(19)32)26(37-23)27(39)36-13-6-12-35-14-11-33/h5,7-10,15,17,23-24,26,34-35,37H,6,11-14,16,33H2,1-4H3,(H,36,39)
InChIKeyUCCUDLAIPZBMGT-UHFFFAOYSA-N
MW580.58 g/mol
LogP4.23
Rot. Bonds12

About N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide

N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide (PubChem CID 123756721) has the molecular formula C29H40Cl2FN5O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide
PubChem CID123756721
Molecular FormulaC29H40Cl2FN5O2
Molecular Weight580.58 g/mol
Exact Mass579.25
IUPAC NameN-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide
SMILESCNc1cc(Cl)ccc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCCNCCN)C1c1cccc(Cl)c1F
InChIInChI=1S/C29H40Cl2FN5O2/c1-28(2,3)16-23-29(17-38,20-10-9-18(30)15-22(20)34-4)24(19-7-5-8-21(31)25(19)32)26(37-23)27(39)36-13-6-12-35-14-11-33/h5,7-10,15,17,23-24,26,34-35,37H,6,11-14,16,33H2,1-4H3,(H,36,39)
InChIKeyUCCUDLAIPZBMGT-UHFFFAOYSA-N
XLogP4.23
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 123793755
(2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide
CID 163617622
(2R,3R,4S,5R)-3-(3-bromophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 143284574
(2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 163782393
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-pyrrolidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 75966623
4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 123415797
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-piperidin-1-ylpropyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937962
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 129059293
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 175758425
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(3,4-dihydroxybutyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 73024827
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide (CID 123756721) is N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide is CNc1cc(Cl)ccc1C1(C=O)C(CC(C)(C)C)NC(C(=O)NCCCNCCN)C1c1cccc(Cl)c1F.
What is the InChIKey of N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide?
The InChIKey is UCCUDLAIPZBMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40Cl2FN5O2/c1-28(2,3)16-23-29(17-38,20-10-9-18(30)15-22(20)34-4)24(19-7-5-8-21(31)25(19)32)26(37-23)27(39)36-13-6-12-35-14-11-33/h5,7-10,15,17,23-24,26,34-35,37H,6,11-14,16,33H2,1-4H3,(H,36,39).
What are the key properties of N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide?
N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide has a molecular weight of 580.58 g/mol, XLogP of 4.23, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123756721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).