(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal

C28H36F2N6O3 — CID 174025819

IUPAC(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn(C)c1=N/C(=C\C=O)N1CCOCC1
InChIInChI=1S/C28H36F2N6O3/c1-19(31-23-15-21(29)14-22(30)16-23)25-13-20(28(38)36-7-5-24(18-36)33(2)3)17-34(4)27(25)32-26(6-10-37)35-8-11-39-12-9-35/h6,10,13-17,19,24,31H,5,7-9,11-12,18H2,1-4H3/b26-6+,32-27?
InChIKeyOXZISWRROARMAA-KBWGIHQSSA-N
MW542.63 g/mol
LogP2.53
Rot. Bonds8

About (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal

(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal (PubChem CID 174025819) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal
PubChem CID174025819
Molecular FormulaC28H36F2N6O3
Molecular Weight542.63 g/mol
Exact Mass542.28
IUPAC Name(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal
SMILESCC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn(C)c1=N/C(=C\C=O)N1CCOCC1
InChIInChI=1S/C28H36F2N6O3/c1-19(31-23-15-21(29)14-22(30)16-23)25-13-20(28(38)36-7-5-24(18-36)33(2)3)17-34(4)27(25)32-26(6-10-37)35-8-11-39-12-9-35/h6,10,13-17,19,24,31H,5,7-9,11-12,18H2,1-4H3/b26-6+,32-27?
InChIKeyOXZISWRROARMAA-KBWGIHQSSA-N
XLogP2.53
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 174237324
9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 118709589
6-(azetidine-1-carbonyl)-8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4H-chromene-4-carbaldehyde
CID 174745527
8-[1-(3,5-difluoroanilino)ethyl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58235053
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
N-[1-[2-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrimidine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 170311172
[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 129030423
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
CID 160927499
8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
CID 145289333
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
2-(4-fluorophenyl)-N-methyl-N-[1-(4-morpholin-4-ylbenzoyl)pyrrolidin-3-yl]acetamide
CID 143913000

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal?
The IUPAC name of (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal (CID 174025819) is (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal.
What is the SMILES notation for (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal?
The canonical SMILES for (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal is CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(N(C)C)C2)cn(C)c1=N/C(=C\C=O)N1CCOCC1.
What is the InChIKey of (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal?
The InChIKey is OXZISWRROARMAA-KBWGIHQSSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-19(31-23-15-21(29)14-22(30)16-23)25-13-20(28(38)36-7-5-24(18-36)33(2)3)17-34(4)27(25)32-26(6-10-37)35-8-11-39-12-9-35/h6,10,13-17,19,24,31H,5,7-9,11-12,18H2,1-4H3/b26-6+,32-27?.
What are the key properties of (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal?
(Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal has a molecular weight of 542.63 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-[1-(3,5-difluoroanilino)ethyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-methyl-2-pyridinylidene]amino]-3-morpholin-4-ylprop-2-enal is sourced from PubChem (CID 174025819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).