1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H23Cl2FN4O — CID 176997262

IUPAC1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(NC2=CN(N=C)/C(=C\C)C=C2)C1.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20N4O.C6H3Cl2F/c1-4-14-7-6-12(11-19(14)16-3)17-13-8-9-18(10-13)15(20)5-2;7-5-2-1-4(9)3-6(5)8/h4-7,11,13,17H,2-3,8-10H2,1H3;1-3H/b14-4-;
InChIKeyOLBMLHMVLBBLGG-CYBPKNTASA-N
MW437.35 g/mol
LogP4.73
Rot. Bonds4

About 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176997262) has the molecular formula C21H23Cl2FN4O and a molecular weight of 437.35 g/mol. Its IUPAC name is 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176997262
Molecular FormulaC21H23Cl2FN4O
Molecular Weight437.35 g/mol
Exact Mass436.12
IUPAC Name1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(NC2=CN(N=C)/C(=C\C)C=C2)C1.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20N4O.C6H3Cl2F/c1-4-14-7-6-12(11-19(14)16-3)17-13-8-9-18(10-13)15(20)5-2;7-5-2-1-4(9)3-6(5)8/h4-7,11,13,17H,2-3,8-10H2,1H3;1-3H/b14-4-;
InChIKeyOLBMLHMVLBBLGG-CYBPKNTASA-N
XLogP4.73
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
CID 176997283
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020
2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide
CID 43773958
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
CID 176997011
N-(2-chloro-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoacetamide
CID 47336644
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
CID 176996988
1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525086
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
[(3R)-1-prop-2-enoylpyrrolidin-3-yl]carbamic acid
CID 155344249

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 176997262) is 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2=CN(N=C)/C(=C\C)C=C2)C1.Fc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OLBMLHMVLBBLGG-CYBPKNTASA-N. The full InChI is InChI=1S/C15H20N4O.C6H3Cl2F/c1-4-14-7-6-12(11-19(14)16-3)17-13-8-9-18(10-13)15(20)5-2;7-5-2-1-4(9)3-6(5)8/h4-7,11,13,17H,2-3,8-10H2,1H3;1-3H/b14-4-;.
What are the key properties of 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 437.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176997262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).