2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile

C40H31Cl3F6N6O4 — CID 157058961

IUPAC2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESClCc1ccc(Cl)nc1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N3O2.C14H11F3N2O2.C6H5Cl2N/c21-18-8-3-13(11-26-18)12-27-9-1-2-17(27)16(10-25)19(28)14-4-6-15(7-5-14)29-20(22,23)24;15-14(16,17)21-10-5-3-9(4-6-10)13(20)11(8-18)12-2-1-7-19-12;7-3-5-1-2-6(8)9-4-5/h3-8,11H,1-2,9,12H2;3-6,19H,1-2,7H2;1-2,4H,3H2/b17-16-;12-11-;
InChIKeyABCCIFBHQIYVKF-GPWYQVSOSA-N
MW880.07 g/mol
LogP10.29
Rot. Bonds9

About 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile

2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 157058961) has the molecular formula C40H31Cl3F6N6O4 and a molecular weight of 880.07 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID157058961
Molecular FormulaC40H31Cl3F6N6O4
Molecular Weight880.07 g/mol
Exact Mass878.14
IUPAC Name2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESClCc1ccc(Cl)nc1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N3O2.C14H11F3N2O2.C6H5Cl2N/c21-18-8-3-13(11-26-18)12-27-9-1-2-17(27)16(10-25)19(28)14-4-6-15(7-5-14)29-20(22,23)24;15-14(16,17)21-10-5-3-9(4-6-10)13(20)11(8-18)12-2-1-7-19-12;7-3-5-1-2-6(8)9-4-5/h3-8,11H,1-2,9,12H2;3-6,19H,1-2,7H2;1-2,4H,3H2/b17-16-;12-11-;
InChIKeyABCCIFBHQIYVKF-GPWYQVSOSA-N
XLogP10.29
TPSA141.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.07
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
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CID 118858174
ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
N-[[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]amino]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 147121475
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
CID 89158031
2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
CID 25001984
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
CID 51078356
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(4-fluorophenyl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 86906530
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135423380
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile (CID 157058961) is 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile is ClCc1ccc(Cl)nc1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1.N#C/C(C(=O)c1ccc(OC(F)(F)F)cc1)=C1\CCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is ABCCIFBHQIYVKF-GPWYQVSOSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2.C14H11F3N2O2.C6H5Cl2N/c21-18-8-3-13(11-26-18)12-27-9-1-2-17(27)16(10-25)19(28)14-4-6-15(7-5-14)29-20(22,23)24;15-14(16,17)21-10-5-3-9(4-6-10)13(20)11(8-18)12-2-1-7-19-12;7-3-5-1-2-6(8)9-4-5/h3-8,11H,1-2,9,12H2;3-6,19H,1-2,7H2;1-2,4H,3H2/b17-16-;12-11-;.
What are the key properties of 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 880.07 g/mol, XLogP of 10.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)pyridine;(2Z)-2-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;(2Z)-3-oxo-2-pyrrolidin-2-ylidene-3-[4-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 157058961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).