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

C22H20F3N5O — CID 165403121

IUPAC2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C2(C#N)CC2)cc1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C22H20F3N5O/c1-14(18-9-16-10-28-30(13-22(23,24)25)19(16)11-27-18)29-20(31)8-15-2-4-17(5-3-15)21(12-26)6-7-21/h2-5,9-11,14H,6-8,13H2,1H3,(H,29,31)/t14-/m1/s1
InChIKeyGGSAYJFODUDONB-CQSZACIVSA-N
MW427.43 g/mol
LogP3.97
Rot. Bonds6

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

2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (PubChem CID 165403121) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
PubChem CID165403121
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C2(C#N)CC2)cc1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C22H20F3N5O/c1-14(18-9-16-10-28-30(13-22(23,24)25)19(16)11-27-18)29-20(31)8-15-2-4-17(5-3-15)21(12-26)6-7-21/h2-5,9-11,14H,6-8,13H2,1H3,(H,29,31)/t14-/m1/s1
InChIKeyGGSAYJFODUDONB-CQSZACIVSA-N
XLogP3.97
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (CID 165403121) is 2-[4-(1-cyanocyclopropyl)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-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-[4-(1-cyanocyclopropyl)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(C2(C#N)CC2)cc1)c1cc2cnn(CC(F)(F)F)c2cn1.
What is the InChIKey of 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The InChIKey is GGSAYJFODUDONB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-14(18-9-16-10-28-30(13-22(23,24)25)19(16)11-27-18)29-20(31)8-15-2-4-17(5-3-15)21(12-26)6-7-21/h2-5,9-11,14H,6-8,13H2,1H3,(H,29,31)/t14-/m1/s1.
What are the key properties of 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide has a molecular weight of 427.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanocyclopropyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 165403121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).