2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde

C29H30FN3O — CID 88991516

IUPAC2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde
SMILESCN(C)[C@@H]1CCN(c2ccc(NCCc3cc(C#Cc4ccccc4)ccc3C=O)cc2F)C1
InChIInChI=1S/C29H30FN3O/c1-32(2)27-15-17-33(20-27)29-13-12-26(19-28(29)30)31-16-14-24-18-23(10-11-25(24)21-34)9-8-22-6-4-3-5-7-22/h3-7,10-13,18-19,21,27,31H,14-17,20H2,1-2H3/t27-/m1/s1
InChIKeyNYNYTBBIDBIKJT-HHHXNRCGSA-N
MW455.58 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde

2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde (PubChem CID 88991516) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde
PubChem CID88991516
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde
SMILESCN(C)[C@@H]1CCN(c2ccc(NCCc3cc(C#Cc4ccccc4)ccc3C=O)cc2F)C1
InChIInChI=1S/C29H30FN3O/c1-32(2)27-15-17-33(20-27)29-13-12-26(19-28(29)30)31-16-14-24-18-23(10-11-25(24)21-34)9-8-22-6-4-3-5-7-22/h3-7,10-13,18-19,21,27,31H,14-17,20H2,1-2H3/t27-/m1/s1
InChIKeyNYNYTBBIDBIKJT-HHHXNRCGSA-N
XLogP4.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
CID 89335384
2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde
CID 143525693
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 58866923
N,N-dimethyl-1-[2-(propylaminomethyl)phenyl]pyrrolidin-3-amine
CID 63165160
N,N-dimethyl-1-[2-(methylaminomethyl)phenyl]pyrrolidin-3-amine
CID 55159520
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
2-[(1R)-cyclopent-2-en-1-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]acetamide
CID 95276445
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294
2-[[1-(2-fluorophenyl)pyrrolidin-3-yl]-methylamino]ethanol
CID 117004505

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde?
The IUPAC name of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde (CID 88991516) is 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde.
What is the SMILES notation for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde?
The canonical SMILES for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde is CN(C)[C@@H]1CCN(c2ccc(NCCc3cc(C#Cc4ccccc4)ccc3C=O)cc2F)C1.
What is the InChIKey of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde?
The InChIKey is NYNYTBBIDBIKJT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-32(2)27-15-17-33(20-27)29-13-12-26(19-28(29)30)31-16-14-24-18-23(10-11-25(24)21-34)9-8-22-6-4-3-5-7-22/h3-7,10-13,18-19,21,27,31H,14-17,20H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde?
2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde has a molecular weight of 455.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde is sourced from PubChem (CID 88991516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).