methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate

C34H31ClF4N4O5 — CID 87562655

IUPACmethyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(/N=C(\Cl)C(C)(F)F)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C17H15ClF2N2O2.C17H16F2N2O3/c1-10-4-5-14(21-9-10)11-6-12(15(23)24-3)8-13(7-11)22-16(18)17(2,19)20;1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19/h4-9H,1-3H3;4-9H,1-3H3,(H,21,23)/b22-16-;
InChIKeyMRSKFMMLBOIYSX-IVVDCSPYSA-N
MW687.09 g/mol
LogP8.20
Rot. Bonds8

About methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate

methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 87562655) has the molecular formula C34H31ClF4N4O5 and a molecular weight of 687.09 g/mol. Its IUPAC name is methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID87562655
Molecular FormulaC34H31ClF4N4O5
Molecular Weight687.09 g/mol
Exact Mass686.19
IUPAC Namemethyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(/N=C(\Cl)C(C)(F)F)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C17H15ClF2N2O2.C17H16F2N2O3/c1-10-4-5-14(21-9-10)11-6-12(15(23)24-3)8-13(7-11)22-16(18)17(2,19)20;1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19/h4-9H,1-3H3;4-9H,1-3H3,(H,21,23)/b22-16-;
InChIKeyMRSKFMMLBOIYSX-IVVDCSPYSA-N
XLogP8.20
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate (CID 87562655) is methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(/N=C(\Cl)C(C)(F)F)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is MRSKFMMLBOIYSX-IVVDCSPYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O2.C17H16F2N2O3/c1-10-4-5-14(21-9-10)11-6-12(15(23)24-3)8-13(7-11)22-16(18)17(2,19)20;1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19/h4-9H,1-3H3;4-9H,1-3H3,(H,21,23)/b22-16-;.
What are the key properties of methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 687.09 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 87562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).