N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide

C24H25Cl2FN4O2 — CID 176996835

IUPACN'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
SMILESC=CC(=O)N1CCC(Nc2ccc(/N=C/N(C)C)c(C=O)c2C)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C24H25Cl2FN4O2/c1-5-21(33)31-11-10-24(13-31,22-18(27)7-6-17(25)23(22)26)29-19-8-9-20(28-14-30(3)4)16(12-32)15(19)2/h5-9,12,14,29H,1,10-11,13H2,2-4H3/b28-14+
InChIKeyCDJPQNPJABTQJM-CCVNUDIWSA-N
MW491.39 g/mol
LogP5.20
Rot. Bonds7

About N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide

N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 176996835) has the molecular formula C24H25Cl2FN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
PubChem CID176996835
Molecular FormulaC24H25Cl2FN4O2
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC NameN'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
SMILESC=CC(=O)N1CCC(Nc2ccc(/N=C/N(C)C)c(C=O)c2C)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C24H25Cl2FN4O2/c1-5-21(33)31-11-10-24(13-31,22-18(27)7-6-17(25)23(22)26)29-19-8-9-20(28-14-30(3)4)16(12-32)15(19)2/h5-9,12,14,29H,1,10-11,13H2,2-4H3/b28-14+
InChIKeyCDJPQNPJABTQJM-CCVNUDIWSA-N
XLogP5.20
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide 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

7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
CID 176997323
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176996840
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
CID 176997289
[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
CID 176996975
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
tert-butyl 3-[3-amino-5-fluoro-4-[C-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbonimidoyl]anilino]-3-(2,3-dichloro-6-fluorophenyl)pyrrolidine-1-carboxylate
CID 176996799
N-cyclopropyl-N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)pyrrolidin-3-yl]amino]-2-fluoro-6-formylphenyl]-N-methylmethanimidamide
CID 176996937
(2R)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2,4-dichloroanilino)propan-1-one
CID 99815039
3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
CID 172889531
4-amino-4-(3-chloro-4-fluoroanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 67629598
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide (CID 176996835) is N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide is C=CC(=O)N1CCC(Nc2ccc(/N=C/N(C)C)c(C=O)c2C)(c2c(F)ccc(Cl)c2Cl)C1.
What is the InChIKey of N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is CDJPQNPJABTQJM-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O2/c1-5-21(33)31-11-10-24(13-31,22-18(27)7-6-17(25)23(22)26)29-19-8-9-20(28-14-30(3)4)16(12-32)15(19)2/h5-9,12,14,29H,1,10-11,13H2,2-4H3/b28-14+.
What are the key properties of N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 491.39 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 176996835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).