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

C21H19ClFN3O2 — CID 118211355

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C21H19ClFN3O2/c1-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyMCXVGKIGQHWUBG-UHFFFAOYSA-N
MW399.85 g/mol
LogP5.59
Rot. Bonds5

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211355) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211355
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C21H19ClFN3O2/c1-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyMCXVGKIGQHWUBG-UHFFFAOYSA-N
XLogP5.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211355) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is MCXVGKIGQHWUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12(2)15-11-25-19(14-8-13(22)4-5-17(14)23)9-20(15)26-18-6-7-24-10-16(18)21(27)28-3/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 399.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).