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

C22H20F3N5O2 — CID 126740608

IUPACN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-2-17-9-15(4-6-19(17)32-14-22(23,24)25)10-21(31)28-20-7-8-30(29-20)13-18-5-3-16(11-26)12-27-18/h3-9,12H,2,10,13-14H2,1H3,(H,28,29,31)
InChIKeyUXEUCTHNMIENKB-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.88
Rot. Bonds8

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

N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 126740608) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID126740608
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-2-17-9-15(4-6-19(17)32-14-22(23,24)25)10-21(31)28-20-7-8-30(29-20)13-18-5-3-16(11-26)12-27-18/h3-9,12H,2,10,13-14H2,1H3,(H,28,29,31)
InChIKeyUXEUCTHNMIENKB-UHFFFAOYSA-N
XLogP3.88
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.88
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-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 126740608) is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-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-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is CCc1cc(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-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is UXEUCTHNMIENKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-2-17-9-15(4-6-19(17)32-14-22(23,24)25)10-21(31)28-20-7-8-30(29-20)13-18-5-3-16(11-26)12-27-18/h3-9,12H,2,10,13-14H2,1H3,(H,28,29,31).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 443.43 g/mol, XLogP of 3.88, 8 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-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 126740608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).