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

C21H18F5N5O — CID 165403198

IUPAC2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(C#N)c1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C21H18F5N5O/c1-12(17-7-15-9-29-31(11-21(24,25)26)18(15)10-28-17)30-19(32)6-13-3-4-16(20(2,22)23)14(5-13)8-27/h3-5,7,9-10,12H,6,11H2,1-2H3,(H,30,32)/t12-/m1/s1
InChIKeyAOVRORUTINDOEN-GFCCVEGCSA-N
MW451.40 g/mol
LogP4.40
Rot. Bonds6

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

2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (PubChem CID 165403198) has the molecular formula C21H18F5N5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
PubChem CID165403198
Molecular FormulaC21H18F5N5O
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(C#N)c1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C21H18F5N5O/c1-12(17-7-15-9-29-31(11-21(24,25)26)18(15)10-28-17)30-19(32)6-13-3-4-16(20(2,22)23)14(5-13)8-27/h3-5,7,9-10,12H,6,11H2,1-2H3,(H,30,32)/t12-/m1/s1
InChIKeyAOVRORUTINDOEN-GFCCVEGCSA-N
XLogP4.40
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (CID 165403198) is 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(C#N)c1)c1cc2cnn(CC(F)(F)F)c2cn1.
What is the InChIKey of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The InChIKey is AOVRORUTINDOEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F5N5O/c1-12(17-7-15-9-29-31(11-21(24,25)26)18(15)10-28-17)30-19(32)6-13-3-4-16(20(2,22)23)14(5-13)8-27/h3-5,7,9-10,12H,6,11H2,1-2H3,(H,30,32)/t12-/m1/s1.
What are the key properties of 2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
2-[3-cyano-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide has a molecular weight of 451.40 g/mol, XLogP of 4.40, 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-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 165403198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).