2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide

C21H21FN6O2 — CID 134950234

IUPAC2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESC[C@@H](Oc1cccnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C21H21FN6O2/c1-13(30-19-5-4-8-25-20(19)24)18-9-14(22)6-7-17(18)21(29)27(2)12-15-10-16(11-23)28(3)26-15/h4-10,13H,12H2,1-3H3,(H2,24,25)/t13-/m1/s1
InChIKeySEOBQYMXAIFFDP-CYBMUJFWSA-N
MW408.44 g/mol
LogP2.82
Rot. Bonds6

About 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide

2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide (PubChem CID 134950234) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
PubChem CID134950234
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESC[C@@H](Oc1cccnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C21H21FN6O2/c1-13(30-19-5-4-8-25-20(19)24)18-9-14(22)6-7-17(18)21(29)27(2)12-15-10-16(11-23)28(3)26-15/h4-10,13H,12H2,1-3H3,(H2,24,25)/t13-/m1/s1
InChIKeySEOBQYMXAIFFDP-CYBMUJFWSA-N
XLogP2.82
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide (CID 134950234) is 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide is C[C@@H](Oc1cccnc1N)c1cc(F)ccc1C(=O)N(C)Cc1cc(C#N)n(C)n1.
What is the InChIKey of 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is SEOBQYMXAIFFDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-13(30-19-5-4-8-25-20(19)24)18-9-14(22)6-7-17(18)21(29)27(2)12-15-10-16(11-23)28(3)26-15/h4-10,13H,12H2,1-3H3,(H2,24,25)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide?
2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 408.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 134950234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).