methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate

C21H17ClFN3O2 — CID 118211388

IUPACmethyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncccc1C(=O)OC
InChIInChI=1S/C21H17ClFN3O2/c1-12(2)16-11-25-18(15-9-13(22)6-7-17(15)23)10-19(16)26-20-14(21(27)28-3)5-4-8-24-20/h4-11H,1H2,2-3H3,(H,24,25,26)
InChIKeyZBAVVJABLIMCDC-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.50
Rot. Bonds5

About methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211388) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211388
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncccc1C(=O)OC
InChIInChI=1S/C21H17ClFN3O2/c1-12(2)16-11-25-18(15-9-13(22)6-7-17(15)23)10-19(16)26-20-14(21(27)28-3)5-4-8-24-20/h4-11H,1H2,2-3H3,(H,24,25,26)
InChIKeyZBAVVJABLIMCDC-UHFFFAOYSA-N
XLogP5.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211388) is methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is ZBAVVJABLIMCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-12(2)16-11-25-18(15-9-13(22)6-7-17(15)23)10-19(16)26-20-14(21(27)28-3)5-4-8-24-20/h4-11H,1H2,2-3H3,(H,24,25,26).
What are the key properties of methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 397.84 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).