4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

C22H28FN5O2 — CID 23150747

IUPAC4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)NCc3cccnc3)(CC1)CC2
InChIInChI=1S/C22H28FN5O2/c23-17-10-18(11-24)28(15-17)19(29)14-27-22-6-3-21(4-7-22,5-8-22)20(30)26-13-16-2-1-9-25-12-16/h1-2,9,12,17-18,27H,3-8,10,13-15H2,(H,26,30)
InChIKeyAEDCIVIWKLZJMJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.84
Rot. Bonds6

About 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 23150747) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID23150747
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)NCc3cccnc3)(CC1)CC2
InChIInChI=1S/C22H28FN5O2/c23-17-10-18(11-24)28(15-17)19(29)14-27-22-6-3-21(4-7-22,5-8-22)20(30)26-13-16-2-1-9-25-12-16/h1-2,9,12,17-18,27H,3-8,10,13-15H2,(H,26,30)
InChIKeyAEDCIVIWKLZJMJ-UHFFFAOYSA-N
XLogP1.84
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 23150747) is 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)NCc3cccnc3)(CC1)CC2.
What is the InChIKey of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is AEDCIVIWKLZJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c23-17-10-18(11-24)28(15-17)19(29)14-27-22-6-3-21(4-7-22,5-8-22)20(30)26-13-16-2-1-9-25-12-16/h1-2,9,12,17-18,27H,3-8,10,13-15H2,(H,26,30).
What are the key properties of 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]-N-(pyridin-3-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 23150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).