[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate

C21H20F3N3O2 — CID 58146684

IUPAC[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate
SMILESN#Cc1cnc2c(c1NC1C3CC4CC1CC(OC(=O)C(F)(F)F)(C4)C3)C=CC2
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19(28)29-20-6-11-4-12(7-20)17(13(5-11)8-20)27-18-14(9-25)10-26-16-3-1-2-15(16)18/h1-2,10-13,17H,3-8H2,(H,26,27)
InChIKeyXWCKNYBOQVJSOB-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.99
Rot. Bonds3

About [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate

[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate (PubChem CID 58146684) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate
PubChem CID58146684
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate
SMILESN#Cc1cnc2c(c1NC1C3CC4CC1CC(OC(=O)C(F)(F)F)(C4)C3)C=CC2
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19(28)29-20-6-11-4-12(7-20)17(13(5-11)8-20)27-18-14(9-25)10-26-16-3-1-2-15(16)18/h1-2,10-13,17H,3-8H2,(H,26,27)
InChIKeyXWCKNYBOQVJSOB-UHFFFAOYSA-N
XLogP3.99
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate (CID 58146684) is [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate is N#Cc1cnc2c(c1NC1C3CC4CC1CC(OC(=O)C(F)(F)F)(C4)C3)C=CC2.
What is the InChIKey of [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate?
The InChIKey is XWCKNYBOQVJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)19(28)29-20-6-11-4-12(7-20)17(13(5-11)8-20)27-18-14(9-25)10-26-16-3-1-2-15(16)18/h1-2,10-13,17H,3-8H2,(H,26,27).
What are the key properties of [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate?
[4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate has a molecular weight of 403.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyano-7H-cyclopenta[b]pyridin-4-yl)amino]-1-adamantyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58146684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).