methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate

C17H15ClFN5O2 — CID 118196514

IUPACmethyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Nc2cc(-c3c(C)nnn3C)cnc2Cl)c1F
InChIInChI=1S/C17H15ClFN5O2/c1-9-15(24(2)23-22-9)10-7-13(16(18)20-8-10)21-12-6-4-5-11(14(12)19)17(25)26-3/h4-8,21H,1-3H3
InChIKeyIATWINZIHFZJDV-UHFFFAOYSA-N
MW375.79 g/mol
LogP3.51
Rot. Bonds4

About methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate

methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate (PubChem CID 118196514) has the molecular formula C17H15ClFN5O2 and a molecular weight of 375.79 g/mol. Its IUPAC name is methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate
PubChem CID118196514
Molecular FormulaC17H15ClFN5O2
Molecular Weight375.79 g/mol
Exact Mass375.09
IUPAC Namemethyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Nc2cc(-c3c(C)nnn3C)cnc2Cl)c1F
InChIInChI=1S/C17H15ClFN5O2/c1-9-15(24(2)23-22-9)10-7-13(16(18)20-8-10)21-12-6-4-5-11(14(12)19)17(25)26-3/h4-8,21H,1-3H3
InChIKeyIATWINZIHFZJDV-UHFFFAOYSA-N
XLogP3.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate (CID 118196514) is methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate is COC(=O)c1cccc(Nc2cc(-c3c(C)nnn3C)cnc2Cl)c1F.
What is the InChIKey of methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate?
The InChIKey is IATWINZIHFZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2/c1-9-15(24(2)23-22-9)10-7-13(16(18)20-8-10)21-12-6-4-5-11(14(12)19)17(25)26-3/h4-8,21H,1-3H3.
What are the key properties of methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate?
methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate has a molecular weight of 375.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-5-(3,5-dimethyltriazol-4-yl)-3-pyridinyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 118196514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).