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

C22H19F4N5O2 — CID 126740639

IUPACN-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3cc(C#N)c(F)cn3)n2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C22H19F4N5O2/c1-13-5-15(6-14(2)21(13)33-12-22(24,25)26)7-20(32)29-19-3-4-31(30-19)11-17-8-16(9-27)18(23)10-28-17/h3-6,8,10H,7,11-12H2,1-2H3,(H,29,30,32)
InChIKeyXVGALGVBHOSBII-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.08
Rot. Bonds7

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

N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 126740639) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID126740639
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC NameN-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3cc(C#N)c(F)cn3)n2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C22H19F4N5O2/c1-13-5-15(6-14(2)21(13)33-12-22(24,25)26)7-20(32)29-19-3-4-31(30-19)11-17-8-16(9-27)18(23)10-28-17/h3-6,8,10H,7,11-12H2,1-2H3,(H,29,30,32)
InChIKeyXVGALGVBHOSBII-UHFFFAOYSA-N
XLogP4.08
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 126740639) is N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is Cc1cc(CC(=O)Nc2ccn(Cc3cc(C#N)c(F)cn3)n2)cc(C)c1OCC(F)(F)F.
What is the InChIKey of N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is XVGALGVBHOSBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-13-5-15(6-14(2)21(13)33-12-22(24,25)26)7-20(32)29-19-3-4-31(30-19)11-17-8-16(9-27)18(23)10-28-17/h3-6,8,10H,7,11-12H2,1-2H3,(H,29,30,32).
What are the key properties of N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide?
N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 461.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-5-fluoro-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 126740639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).