N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide

C21H19ClFN3O2 — CID 70953815

IUPACN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3ccc(CF)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H19ClFN3O2/c1-3-28-16-6-9-20(24-12-16)18-10-14(5-8-19(18)22)26-21(27)17-7-4-15(11-23)25-13(17)2/h4-10,12H,3,11H2,1-2H3,(H,26,27)
InChIKeyDQMYHXKUJXTDES-UHFFFAOYSA-N
MW399.85 g/mol
LogP5.23
Rot. Bonds6

About N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide

N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide (PubChem CID 70953815) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
PubChem CID70953815
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3ccc(CF)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H19ClFN3O2/c1-3-28-16-6-9-20(24-12-16)18-10-14(5-8-19(18)22)26-21(27)17-7-4-15(11-23)25-13(17)2/h4-10,12H,3,11H2,1-2H3,(H,26,27)
InChIKeyDQMYHXKUJXTDES-UHFFFAOYSA-N
XLogP5.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide (CID 70953815) is N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide is CCOc1ccc(-c2cc(NC(=O)c3ccc(CF)nc3C)ccc2Cl)nc1.
What is the InChIKey of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The InChIKey is DQMYHXKUJXTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-3-28-16-6-9-20(24-12-16)18-10-14(5-8-19(18)22)26-21(27)17-7-4-15(11-23)25-13(17)2/h4-10,12H,3,11H2,1-2H3,(H,26,27).
What are the key properties of N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-ethoxy-2-pyridinyl)phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 70953815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).