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

C34H30ClF4N7O4 — CID 161132646

IUPACmethyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.COC(=O)c1cc(/N=C(\Cl)C(C)(F)F)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C17H15ClF2N2O2.C17H15F2N5O2/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(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24/h4-9H,1-3H3;4-9H,1-3H3/b22-16-;
InChIKeyUMJWLDQBMINZHH-IVVDCSPYSA-N
MW712.10 g/mol
LogP7.70
Rot. Bonds8

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

methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 161132646) has the molecular formula C34H30ClF4N7O4 and a molecular weight of 712.10 g/mol. Its IUPAC name is methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID161132646
Molecular FormulaC34H30ClF4N7O4
Molecular Weight712.10 g/mol
Exact Mass711.20
IUPAC Namemethyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.COC(=O)c1cc(/N=C(\Cl)C(C)(F)F)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C17H15ClF2N2O2.C17H15F2N5O2/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(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24/h4-9H,1-3H3;4-9H,1-3H3/b22-16-;
InChIKeyUMJWLDQBMINZHH-IVVDCSPYSA-N
XLogP7.70
TPSA134.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.10
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-5-(5-isopropyl-tetrazol-1-yl)-3-(5-methyl-pyridin-2-yl)-benzoic acid
CID 57749793
2-Fluoro-5-(5-isopropyl-tetrazol-1-yl)-3-(5-methyl-pyridin-2-yl)-benzoic acid methyl ester
CID 57749813
3-(5-Methylpyridin-2-yl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 57770689
Methyl 3-(5-methylpyridin-2-yl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoate
CID 57770700
Methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate
CID 57851095
3-(5-Fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid
CID 57851397
3-[5-(1,1-Difluoro-ethyl)-tetrazol-1-yl]-5-(5-methyl-pyridin-2-yl)-benzoic acid methyl ester
CID 66664038
3-[5-(1,1-Difluoro-ethyl)-tetrazol-1-yl]-5-(5-methyl-pyridin-2-yl)-benzoic acid
CID 66664330
Ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 67187684
3-(Tetrazol-1-yl)-5-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
CID 67315738
3-[5-(1,1-Difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoate
CID 69095592
Methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methylpyridin-2-yl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methylpyridin-2-yl)benzoate
CID 87562655

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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (CID 161132646) is methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.COC(=O)c1cc(/N=C(\Cl)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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is UMJWLDQBMINZHH-IVVDCSPYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O2.C17H15F2N5O2/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(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24/h4-9H,1-3H3;4-9H,1-3H3/b22-16-;.
What are the key properties of methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 712.10 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 161132646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).