N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide

C21H18F3N5O2 — CID 126740626

IUPACN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-14-8-15(3-5-18(14)31-13-21(22,23)24)9-20(30)27-19-6-7-29(28-19)12-17-4-2-16(10-25)11-26-17/h2-8,11H,9,12-13H2,1H3,(H,27,28,30)
InChIKeyATAZIWXKOZRZRN-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.63
Rot. Bonds7

About N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide

N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 126740626) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID126740626
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C21H18F3N5O2/c1-14-8-15(3-5-18(14)31-13-21(22,23)24)9-20(30)27-19-6-7-29(28-19)12-17-4-2-16(10-25)11-26-17/h2-8,11H,9,12-13H2,1H3,(H,27,28,30)
InChIKeyATAZIWXKOZRZRN-UHFFFAOYSA-N
XLogP3.63
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 126740626) is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is ATAZIWXKOZRZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-14-8-15(3-5-18(14)31-13-21(22,23)24)9-20(30)27-19-6-7-29(28-19)12-17-4-2-16(10-25)11-26-17/h2-8,11H,9,12-13H2,1H3,(H,27,28,30).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 429.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 126740626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).