2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H19F3N4O2 — CID 10180136

IUPAC2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2C)cn1
InChIInChI=1S/C21H19F3N4O2/c1-13-16(21(22,23)24)6-3-7-17(13)28-20(29)15-5-4-10-25-19(15)27-12-14-8-9-18(30-2)26-11-14/h3-11H,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyLSRDBFCRCTVDOV-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.68
Rot. Bonds6

About 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 10180136) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID10180136
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2C)cn1
InChIInChI=1S/C21H19F3N4O2/c1-13-16(21(22,23)24)6-3-7-17(13)28-20(29)15-5-4-10-25-19(15)27-12-14-8-9-18(30-2)26-11-14/h3-11H,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyLSRDBFCRCTVDOV-UHFFFAOYSA-N
XLogP4.68
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 10180136) is 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1ccc(CNc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2C)cn1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LSRDBFCRCTVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-16(21(22,23)24)6-3-7-17(13)28-20(29)15-5-4-10-25-19(15)27-12-14-8-9-18(30-2)26-11-14/h3-11H,12H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methylamino]-N-[2-methyl-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10180136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).