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

C21H17ClFN3O2 — CID 118211119

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C21H17ClFN3O2/c1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23/h4-12H,2-3H2,1H3,(H,24,25,26)
InChIKeyWVMUABNYTDLBTL-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.34
Rot. Bonds5

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211119) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211119
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C21H17ClFN3O2/c1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23/h4-12H,2-3H2,1H3,(H,24,25,26)
InChIKeyWVMUABNYTDLBTL-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
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-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211119) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is WVMUABNYTDLBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23/h4-12H,2-3H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 397.84 g/mol, XLogP of 5.34, 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-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).