2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide

C20H16F5N5O — CID 165403125

IUPAC2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide
SMILESCC(F)(F)c1ccc(CC(=O)NCc2cc3cnn(CC(F)(F)F)c3cn2)cc1C#N
InChIInChI=1S/C20H16F5N5O/c1-19(21,22)16-3-2-12(4-13(16)7-26)5-18(31)28-9-15-6-14-8-29-30(11-20(23,24)25)17(14)10-27-15/h2-4,6,8,10H,5,9,11H2,1H3,(H,28,31)
InChIKeyJHLPDNAHUTXMML-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.84
Rot. Bonds6

About 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide

2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide (PubChem CID 165403125) has the molecular formula C20H16F5N5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide
PubChem CID165403125
Molecular FormulaC20H16F5N5O
Molecular Weight437.37 g/mol
Exact Mass437.13
IUPAC Name2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide
SMILESCC(F)(F)c1ccc(CC(=O)NCc2cc3cnn(CC(F)(F)F)c3cn2)cc1C#N
InChIInChI=1S/C20H16F5N5O/c1-19(21,22)16-3-2-12(4-13(16)7-26)5-18(31)28-9-15-6-14-8-29-30(11-20(23,24)25)17(14)10-27-15/h2-4,6,8,10H,5,9,11H2,1H3,(H,28,31)
InChIKeyJHLPDNAHUTXMML-UHFFFAOYSA-N
XLogP3.84
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide?
The IUPAC name of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide (CID 165403125) is 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide?
The canonical SMILES for 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide is CC(F)(F)c1ccc(CC(=O)NCc2cc3cnn(CC(F)(F)F)c3cn2)cc1C#N.
What is the InChIKey of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide?
The InChIKey is JHLPDNAHUTXMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O/c1-19(21,22)16-3-2-12(4-13(16)7-26)5-18(31)28-9-15-6-14-8-29-30(11-20(23,24)25)17(14)10-27-15/h2-4,6,8,10H,5,9,11H2,1H3,(H,28,31).
What are the key properties of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide?
2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide has a molecular weight of 437.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methyl]acetamide is sourced from PubChem (CID 165403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).