5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine

C21H22FN7O — CID 44548276

IUPAC5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
SMILESCN(Cc1nncn1C)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1
InChIInChI=1S/C21H22FN7O/c1-28(13-21-27-24-14-29(21)2)20-7-6-16(12-23-20)19-11-18(25-26-19)15-4-3-5-17(10-15)30-9-8-22/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,26)
InChIKeyZEMVTGLRMILXSI-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.25
Rot. Bonds8

About 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine

5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine (PubChem CID 44548276) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
PubChem CID44548276
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
SMILESCN(Cc1nncn1C)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1
InChIInChI=1S/C21H22FN7O/c1-28(13-21-27-24-14-29(21)2)20-7-6-16(12-23-20)19-11-18(25-26-19)15-4-3-5-17(10-15)30-9-8-22/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,26)
InChIKeyZEMVTGLRMILXSI-UHFFFAOYSA-N
XLogP3.25
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine (CID 44548276) is 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine is CN(Cc1nncn1C)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1.
What is the InChIKey of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
The InChIKey is ZEMVTGLRMILXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-28(13-21-27-24-14-29(21)2)20-7-6-16(12-23-20)19-11-18(25-26-19)15-4-3-5-17(10-15)30-9-8-22/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,25,26).
What are the key properties of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine?
5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine has a molecular weight of 407.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 44548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).